Diversity Analisys 200 Amines

Page 1 of 2 >>
MoleculeCAT_NO Molecular_Weight LogP DONORS ACCEPTORS ROTATION_BONDS LIPINSKI pKa Site_Name FormalCharge druglike Autodock kcal/mol XScore pKd Index
L100293 253.19 -0.51 4 6 3 4 8.55 AminePrimary -1 -2.24 -4.54 4.54 1
L332089 533.46 4.23 4 3 2 3 1.93 9.45 AnilineTertiary AminePrimary 0 -24.49 6.09 5.90 2
L173347 511.25 3.05 3 1 8 3 7.06 AminePrimary 1 3.43 -5.86 5.12 3
L186333 534.58 2.84 2 7 8 3 8.29 AminePrimary 1 -9.31 19.08 5.01 4
L186368 523.40 4.10 2 4 6 3 8.29 AminePrimary 1 -15.72 -0.16 6.02 5
L187267 373.43 3.45 3 2 3 4 0.29 8.29 pyrazole AminePrimary 1 -23.54 -5.33 6.03 6
L187631 485.94 4.55 3 3 5 4 2.7 8.29 pyrazole AminePrimary 1 -43.78 -0.19 5.82 7
L187666 421.47 5.30 2 2 1 4 0.29 8.29 pyrazole AminePrimary 1 -40.57 -5.60 6.31 8
L211230 442.72 4.70 2 1 2 4 0.18 8.29 pyrazole AminePrimary 1 -42.71 -8.70 6.13 9
L219886 454.60 5.32 2 1 5 4 -5.e-002 9.45 AnilineTertiary AminePrimary 1 -24.41 -5.66 6.13 10
L220191 483.99 5.51 2 3 4 4 -0.63 9.45 AnilineTertiary AminePrimary 1 -33.91 7.43 6.48 11
L220590 495.34 5.19 2 1 3 4 -0.77 11.94 AnilineTertiary AminePrimary 1 -32.21 -3.76 6.03 12
L220698 455.41 3.33 2 3 2 4 -0.77 11.94 AnilineTertiary AminePrimary 1 -30.54 -1.65 6.00 13
L221740 393.44 2.66 2 3 3 4 -1.53 11.94 AnilineTertiary AminePrimary 1 -20.93 -5.47 5.97 14
L221953 426.53 5.36 2 2 3 4 3.77 11.94 AnilineTertiary AminePrimary 1 -10.93 -1.51 6.23 15
L223344 531.76 5.62 2 1 4 3 10.33 AminePrimary 1 -39.55 15.64 7.00 16
L331511 501.48 4.82 2 1 4 4 -1.55 11.94 AnilineTertiary AminePrimary 1 -23.06 1.24 6.09 17
L332038 468.91 4.62 2 5 4 4 -1.53 8.29 AnilineTertiary AminePrimary 1 -19.05 -2.46 6.22 18
L332399 395.50 1.06 3 1 3 4 3.26 9.45 Triazole AminePrimary 1 -25.05 -7.18 6.02 19
L332542 515.65 3.97 2 3 6 3 10.33 AminePrimary 1 -37.98 13.11 6.09 20
L355445 433.57 3.61 2 1 4 4 10.33 AminePrimary 1 -29.66 0.57 6.02 21
L355518 514.62 5.19 2 3 4 3 10.33 AminePrimary 1 -42.25 7.49 6.52 22
L357421 519.39 3.97 2 5 5 3 -1.53 8.29 AnilineTertiary AminePrimary 1 -23.15 -4.79 5.93 23
L357537 483.96 5.16 2 5 6 4 -0.24 8.29 AnilineTertiary AminePrimary 1 -9.71 -4.63 5.95 24
L357855 508.61 5.16 2 5 4 3 2.05 8.29 AnilineTertiary AminePrimary 1 -21.24 1.75 6.15 25
L357871 427.88 4.34 2 3 3 4 0.2 8.29 AnilineTertiary AminePrimary 1 -9.74 -7.37 6.39 26
L479497 375.25 3.81 2 1 4 4 8.29 AminePrimary 1 -27.18 -8.34 5.91 27
L220396 497.03 5.11 2 1 2 4 -0.37 8.08 11.94 AnilineTertiary AnilineTertiary AminePrimary 2 -16.29 13.82 6.61 28
L299677 225.25 0.09 3 2 2 4 7.24 8.46 AminePrimary imidazole 2 5.69 -6.99 4.38 29
L120235 260.34 1.83 4 0 3 4 8.21 8.29 12.2 AmineTertiary AminePrimary AminePrimary 3 4.88 -7.68 4.98 30
R426083 189.12 -3.82 5 6 5 4 8.04 AminePrimary -3 7.82 -5.49 X 31
R278769 104.11 -3.40 5 2 2 4 6.8 9.6 AminePrimary AminePrimary 0 13.57 -5.00 4.16 32
R410241 211.28 0.43 3 2 4 8.04 AminePrimary 0 3.48 -6.48 4.49 33
R426210 202.25 -1.16 6 4 5 3 8.32 AminePrimary 0 15.30 -5.77 4.53 34
R590061 381.20 0.57 4 3 2 4 8.29 AminePrimary 0 -7.46 -8.16 5.60 35
R590088 347.31 -0.25 4 5 2 4 8.29 AminePrimary 0 -9.50 -2.87 5.16 36
R631647 392.22 2.90 3 3 4 4 -1.85 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -21.22 -7.98 6.93 37
R993050 258.29 -0.37 4 4 3 4 8.8 AminePrimary 0 1.13 X X 38
R102644 240.12 2.58 3 0 2 4 -0.77 10.22 Pyrrole AminePrimary 1 -5.91 -6.83 5.07 39
R102679 189.28 2.90 3 0 2 4 -0.27 9.14 Pyrrole AminePrimary 1 3.87 -6.30 4.88 40
R103780 231.36 3.57 3 0 2 4 1 7.96 Pyrrole AminePrimary 1 2.62 -6.98 5.37 41
R261688 274.27 1.34 2 4 7 4 8.5 AminePrimary 1 1.41 -6.72 4.78 42
R341886 122.19 3.21 3 6 0 4 9.08 AminePrimary 1 2.57 -4.99 4.57 43
R397407 180.31 2.92 2 0 0 4 9.43 AminePrimary 1 2.62 -5.58 5.02 44
R414409 168.21 1.78 2 2 4 4 8.34 AminePrimary 1 -4.67 -6.08 4.20 45
R424196 299.35 4.14 2 1 1 4 8.29 AminePrimary 1 -3.53 -7.21 5.87 46
R433799 177.21 -1.29 3 0 2 4 7.21 AminePrimary 1 -6.87 -6.97 4.33 47
R436216 194.15 1.76 2 0 1 4 7.69 AminePrimary 1 -8.63 -6.10 4.75 48
R436518 144.14 1.31 2 0 0 4 9.03 AminePrimary 1 -7.02 -5.44 4.70 49
R464236 171.20 -2.29 5 4 4 4 7.23 8.36 AminePrimary AminePrimary 1 10.16 -4.86 3.87 50
R498424 311.40 2.18 2 2 2 4 8.29 AminePrimary 1 -4.88 -6.53 5.79 51
R498432 349.79 3.57 3 1 2 4 1.48 8.29 pyrazole AminePrimary 1 -35.26 -9.21 5.89 52
R498742 348.38 1.98 2 3 4 4 4.51 8.29 pyridine AminePrimary 1 -11.59 -8.65 5.52 53
R541613 326.44 2.95 2 1 4 4 3.26 8.29 AnilineTertiary AminePrimary 1 -14.36 -6.71 5.51 54
R542326 329.31 1.03 2 3 1 4 8.29 AminePrimary 1 -22.05 -7.87 5.02 55
R580139 270.52 8.35 2 0 16 3 10.41 AminePrimary 1 6.63 -7.35 4.98 56
R600377 350.18 2.84 4 3 1 4 8.29 AminePrimary 1 -3.81 -6.53 5.90 57
R679216 231.70 4.99 2 0 0 4 3.84 7.52 Imine AminePrimary 1 -9.75 -7.64 6.44 58
R733520 286.39 4.95 2 2 5 4 8.18 AminePrimary 1 -4.10 -5.97 4.85 59
R736414 254.78 0.53 6 8 4 3 3.78 6.52 8.81 AnilineTertiary AmineTertiary AminePrimary 1 4.24 -7.91 5.06 60
R737488 258.46 6.31 3 1 14 3 8.97 AminePrimary 1 9.55 -7.17 4.81 61
R788473 334.78 3.43 2 3 5 4 3.53 8.79 pyridine AminePrimary 1 -16.55 -6.87 5.95 62
R891193 409.38 2.25 3 4 5 4 -0.77 3.47 8.29 Triazole pyrazole AminePrimary 1 -22.53 -6.16 5.23 63
R956007 499.78 1.49 6 2 6 3 -1.21 4.51 8.51 AnilineSecondary AnilineTertiary AminePrimary 1 -20.76 -6.83 6.61 64
R112399 316.38 0.90 5 2 5 4 8.29 8.29 AminePrimary AminePrimary 2 0.85 2.16 4.96 65
R423815 280.33 -0.87 3 0 4 4 9.36 10.83 AminePrimary AmineSecondary 2 -4.09 -7.80 5.10 66
R538299 128.22 -0.09 2 0 0 4 8.04 8.51 AminePrimary AmineTertiary 2 6.26 -5.10 4.59 67
R587222 298.41 2.05 4 0 2 4 8.29 8.29 AminePrimary AminePrimary 2 -7.13 2.72 5.45 68
R974374 426.92 2.69 4 2 6 4 8.29 8.29 AminePrimary AminePrimary 2 -24.03 1.62 5.89 69
R426059 146.12 -4.00 5 5 3 4 9.54 AmineSecondary -1 10.63 -5.24 4.21 70
R101273 259.26 -1.60 2 4 5 4 9.38 AmineSecondary 0 10.59 -7.68 5.14 71
R464953 243.28 -3.11 5 6 7 4 8.08 AmineSecondary 0 12.44 -4.62 4.11 72
R466786 105.09 -3.18 3 3 3 4 8.29 AmineSecondary 0 8.88 -4.72 3.96 73
R101486 292.31 1.01 2 5 3 4 9.04 AmineSecondary 1 8.93 -5.03 5.59 74
R204455 416.66 6.07 2 2 0 3 10.23 AmineSecondary 1 44.74 -5.28 6.12 75
R394793 322.36 3.35 1 4 4 4 1.67 8.84 Imine AmineSecondary 1 -10.66 -8.97 5.58 76
R416053 394.48 6.67 1 0 3 3 0.26 2.28 7.77 AnilineTertiary AmineTertiary AmineSecondary 1 32.06 -2.80 5.51 77
R470988 382.48 4.55 1 0 2 4 5.94 8.79 Benzimidazole AmineSecondary 1 -18.40 -3.65 5.82 78
R592153 278.50 5.60 3 4 6 4 9.47 AmineSecondary 1 8.00 -5.11 5.80 79
R594148 395.56 4.92 1 2 12 4 9.61 AmineSecondary 1 1.99 4.63 5.29 80
R645974 657.78 10.11 2 4 9 2 -0.77 9.01 Pyrrole AmineSecondary 1 -4.27 108.38 6.51 81
R646482 320.41 3.29 1 0 2 4 5.94 8.79 Benzimidazole AmineSecondary 1 -22.46 -6.79 5.45 82
R648124 305.18 3.02 1 0 3 4 9.88 AmineSecondary 1 -10.02 -7.99 6.13 83
R737399 235.39 3.76 1 0 0 4 4.24 7.77 AmineTertiary AmineSecondary 1 6.32 -6.53 4.93 84
R737933 370.63 8.11 1 2 22 3 9.71 AmineSecondary 1 4.99 -5.77 4.75 85
R770213 436.51 0.02 2 2 7 4 8.82 AmineSecondary 1 -37.69 -6.56 6.00 86
R778869 206.29 -1.47 3 2 5 4 8.88 AmineSecondary 1 4.47 -6.29 3.90 87
R824615 542.74 1.91 3 5 5 3 3.4 3.63 10.28 AmineSecondary Amidino AmineSecondary 1 13.10 2.83 6.48 88
R824631 486.67 2.02 3 4 4 3 3.4 3.63 10.28 AmineSecondary Amidino AmineSecondary 1 8.35 -8.67 6.95 89
R868213 442.35 2.49 3 1 7 4 -1.49 4.8 5.14 10.61 AnilineSecondary Triazole Imine AmineSecondary 1 -35.38 -7.37 6.27 90
R875376 450.58 3.39 1 2 4 4 3.62 6.35 8.77 Imine AmineTertiary AmineSecondary 1 -14.41 -1.86 6.47 91
R913820 217.29 4.19 1 1 3 4 9.23 AmineSecondary 1 -6.51 -6.74 5.06 92
R922439 374.37 1.75 3 5 7 4 -7 1.45 7.89 AnilineSecondary AnilineSecondary AmineSecondary 1 -10.61 -2.49 5.39 93
R925950 229.30 2.03 2 1 0 4 0.42 9.19 Pyrrole AmineSecondary 1 12.48 -6.38 5.16 94
R947903 226.26 -0.36 2 0 3 4 6.76 9.88 imidazole AmineSecondary 1 1.00 -7.11 4.97 95
R948047 385.48 4.94 1 2 2 4 7.25 AmineSecondary 1 -22.03 -7.67 6.16 96
R417831 274.36 3.96 1 4 9 4 7.36 AmineSecondary 2 11.20 -5.99 4.52 97
R645966 733.94 11.75 3 2 8 2 -0.77 8.29 8.79 Pyrrole AmineSecondary AmineSecondary 2 6.56 281.90 6.91 98
R646148 1060.29 15.99 5 4 10 2 -0.77 -0.77 3.32 9.01 9.01 Pyrrole Pyrrole AnilineSecondary AmineSecondary AmineSecondary 2 0.32 5.65 6.91 99
R646180 919.12 12.56 4 4 12 2 -0.77 -0.77 9.01 9.01 Pyrrole Pyrrole AmineSecondary AmineSecondary 2 5.86 533.01 6.28 100
Page 1 of 2 >>