Tertiary Amines Formal Charge 2

Page 1 of 1

MoleculeCAT_NO Molecular_Weight LogP DONORS ACCEPTORS ROTATION_BONDS LIPINSKI pKa Site_Name FormalCharge druglike Autodock kcal/mol XScore pKd Index
L100900 534.65 1.45 0 6 2 3 7.64 7.64 AmineTertiary AmineTertiary 2 -8.36 -3.29 4.85 1
L113069 239.27 -0.21 1 2 1 4 7.52 7.95 AmineTertiary imidazole 2 6.82 -6.30 4.32 2
L113085 294.35 -0.61 1 2 1 4 2.42 7.64 8.81 AmineTertiary AmineTertiary imidazole 2 9.88 -6.31 4.77 3
L113093 324.38 -1.66 2 3 2 4 2.95 7.24 8.81 AmineTertiary AmineTertiary imidazole 2 12.74 -7.41 4.55 4
L120448 346.49 5.58 0 1 2 4 7.64 8.36 AmineTertiary AmineTertiary 2 -0.93 -3.95 5.36 5
L121088 463.41 7.48 1 1 0 2 9.03 AmineTertiary 2 -8.11 -2.32 6.78 6
L121096 428.57 8.01 1 2 1 2 9.03 AmineTertiary 2 -3.94 2.14 6.45 7
L121118 398.54 6.60 1 1 0 3 9.03 AmineTertiary 2 -8.74 -0.35 6.67 8
L121126 354.44 3.25 1 3 0 4 8.46 AmineTertiary 2 -3.69 -2.47 5.43 9
L121134 358.86 4.82 1 2 0 4 8.86 AmineTertiary 2 -8.94 -4.84 6.27 10
L121142 369.41 3.66 1 4 1 4 8.8 AmineTertiary 2 -15.19 -3.48 5.66 11
L121150 450.52 6.79 1 2 1 2 9.03 AmineTertiary 2 -7.50 -1.44 6.44 12
L121169 388.45 5.55 1 2 1 4 9.03 AmineTertiary 2 -7.63 -4.03 5.70 13
L121177 338.44 4.28 1 2 0 4 9.29 AmineTertiary 2 -7.63 -4.61 5.82 14
L121185 390.42 3.90 1 3 1 4 8.86 AmineTertiary 2 -5.75 -0.40 5.47 15
L121193 360.40 4.69 1 2 1 4 8.86 AmineTertiary 2 -4.74 -4.61 5.72 16
L121207 400.51 5.82 1 2 0 4 8.86 AmineTertiary 2 -7.55 -1.11 6.23 17
L121231 368.47 4.65 1 3 2 4 8.63 AmineTertiary 2 -8.12 -4.25 5.60 18
L121258 417.34 5.16 1 2 2 4 8.41 AmineTertiary 2 -12.56 -6.35 6.42 19
L121304 412.57 7.59 1 1 0 3 9.03 AmineTertiary 2 -3.07 -4.10 7.01 20
L121312 414.54 6.70 1 2 2 3 9.03 AmineTertiary 2 -11.24 -5.60 6.53 21
L121339 324.42 4.30 1 2 0 4 8.8 AmineTertiary 2 -3.11 -4.23 5.67 22
L121347 404.45 4.17 1 3 1 4 9.03 AmineTertiary 2 -5.97 0.12 5.63 23
L121363 404.45 4.85 1 3 3 4 9.03 AmineTertiary 2 -9.78 -4.28 5.60 24
L121924 414.54 6.10 1 2 0 3 9.03 AmineTertiary 2 -7.55 -3.68 6.57 25
L121959 386.46 4.56 1 3 2 4 8.63 AmineTertiary 2 -6.58 1.48 5.49 26
L122017 342.41 4.73 1 2 0 4 8.86 AmineTertiary 2 -8.94 -3.74 5.62 27
L122742 402.48 6.13 1 2 1 3 9.03 AmineTertiary 2 -2.58 0.73 5.82 28
L122823 312.43 3.82 1 1 0 4 7.49 AmineTertiary 2 1.64 -6.66 5.94 29
L122874 366.45 4.31 1 3 1 4 8.63 AmineTertiary 2 -6.88 -4.81 5.92 30
L122882 356.43 5.12 1 2 2 4 8.63 AmineTertiary 2 -6.26 -4.37 5.83 31
L122947 421.76 6.26 1 1 0 3 8.41 AmineTertiary 2 -5.29 -5.84 6.87 32
L122955 377.31 5.70 1 1 0 4 9.03 AmineTertiary 2 -5.52 -4.57 6.78 33
L122963 386.91 5.43 1 2 2 4 9.03 AmineTertiary 2 -7.29 -2.99 6.13 34
L122998 342.86 5.68 1 1 0 4 8.96 AmineTertiary 2 -4.70 -6.23 6.24 35
L123005 356.89 5.81 1 1 0 4 9.46 AmineTertiary 2 -9.21 -5.88 6.11 36
L123013 360.85 4.99 1 1 1 4 9.03 AmineTertiary 2 -10.41 -7.07 5.96 37
L123277 387.86 4.39 1 3 0 4 9.03 AmineTertiary 2 -13.80 -2.01 6.06 38
L123285 386.91 5.41 1 2 1 4 9.03 AmineTertiary 2 -5.41 -2.57 6.50 39
L123293 421.41 7.58 1 3 2 3 8.96 AmineTertiary 2 -22.80 -3.70 6.00 40
L123307 383.44 4.30 1 4 1 4 8.96 AmineTertiary 2 -15.19 -2.21 5.80 41
L123315 421.41 7.56 1 3 1 3 9.03 AmineTertiary 2 -22.85 -2.90 6.12 42
L123331 386.87 5.28 1 3 1 4 9.1 AmineTertiary 2 -6.50 -3.67 6.28 43
L123358 428.52 5.97 1 3 1 3 9.03 AmineTertiary 2 -7.15 -0.59 6.44 44
L123366 431.32 5.94 1 3 1 3 8.41 AmineTertiary 2 -8.39 -5.52 6.37 45
L123374 408.87 5.34 1 2 1 4 9.03 AmineTertiary 2 -7.55 -2.36 6.03 46
L123757 382.50 4.73 1 3 3 4 9.46 AmineTertiary 2 -9.43 -3.80 5.65 47
L124451 430.53 6.33 1 2 1 2 9.04 AmineTertiary 2 -8.42 3.96 6.15 48
L124532 384.49 6.35 1 2 2 3 8.63 AmineTertiary 2 -4.08 0.08 5.95 49
L125210 432.46 4.26 1 4 2 3 9.03 AmineTertiary 2 -8.73 -2.47 5.66 50
L125229 434.48 4.03 1 4 4 3 9.03 AmineTertiary 2 -6.69 1.26 5.40 51
L125342 405.35 5.32 1 1 0 4 7.21 AmineTertiary 2 -9.14 -5.32 6.43 52
L126144 360.90 4.47 1 1 1 4 7.36 AmineTertiary 2 -8.44 -6.39 6.33 53
L126888 408.60 6.83 1 1 1 3 8.82 AmineTertiary 2 3.61 -4.18 6.34 54
L127035 384.44 4.61 1 3 1 4 9.03 AmineTertiary 2 -11.63 -6.45 5.75 55
L127167 322.44 4.40 1 1 0 4 8.96 AmineTertiary 2 -4.28 -6.38 5.98 56
L127175 372.89 5.08 1 2 0 4 9.03 AmineTertiary 2 -8.81 -4.64 6.32 57
L127183 356.89 5.82 1 1 0 4 9.03 AmineTertiary 2 -10.32 -7.04 6.43 58
L141801 406.44 5.96 1 2 1 4 8.95 AmineTertiary 2 -14.09 -1.52 5.90 59
L147257 370.46 6.28 1 2 1 3 8.49 AmineTertiary 2 -3.13 -2.81 5.86 60
L147443 455.31 7.05 1 1 1 2 8.49 AmineTertiary 2 -16.69 -4.03 6.27 61
L160245 342.48 6.26 0 0 0 3 13.53 13.53 AmineTertiary AmineTertiary 2 2.53 -6.25 5.89 62
L161322 225.29 -0.03 0 2 0 4 8.2 8.2 AmineTertiary AmineTertiary 2 3.52 -6.37 4.24 63
L163643 481.85 3.04 0 0 0 4 8.2 8.2 AmineTertiary AmineTertiary 2 2.94 -6.71 5.60 64
L164089 266.38 1.86 0 2 2 4 8.96 9.47 AmineTertiary AmineTertiary 2 6.12 -7.66 5.05 65
L164097 254.37 1.42 0 2 5 4 9.17 9.17 AmineTertiary AmineTertiary 2 2.87 -7.15 4.95 66
L165077 250.34 -1.49 0 2 0 4 8.2 8.2 AmineTertiary AmineTertiary 2 7.89 -6.52 4.47 67
L165271 211.35 1.12 1 0 2 4 -0.45 7.5 7.5 Pyrrole AmineTertiary AmineTertiary 2 2.56 -6.16 4.55 68
L166391 413.48 0.90 2 1 4 4 -0.77 -0.77 7.51 7.51 Pyrrole Pyrrole AmineTertiary AmineTertiary 2 0.62 -8.58 5.28 69
L195839 426.51 0.20 1 3 5 4 3.63 7.1 8.84 Amidino AmineTertiary Amidino 2 -1.49 -6.11 5.49 70
L197556 382.46 0.71 1 2 2 4 3.61 7.1 9.29 Amidino AmineTertiary Amidino 2 -1.57 -6.46 5.61 71
L197793 438.52 0.42 1 3 3 4 3.63 7.1 8.88 Amidino AmineTertiary Amidino 2 4.21 -6.86 5.82 72
L253200 248.41 -0.03 2 2 8 4 7.58 9.21 AmineTertiary AmineTertiary 2 9.32 -5.63 4.74 73
L337005 572.79 -3.98 0 4 6 3 7.1 7.1 AmineTertiary AmineTertiary 2 6.32 7.04 4.58 74
L340731 432.39 6.44 0 1 0 3 7.12 10.22 DehydroPyrazole AmineTertiary 2 -5.69 4.82 7.39 75
L343137 279.34 1.01 1 2 1 4 8.04 8.81 AmineTertiary imidazole 2 7.85 -6.93 5.06 76
L343153 308.38 0.03 1 2 1 4 1.49 7.92 8.81 AmineTertiary AmineTertiary imidazole 2 9.94 -6.01 5.04 77
L343234 293.36 1.65 1 2 2 4 7.36 8.74 imidazole AmineTertiary 2 11.20 -7.28 5.19 78
L343692 293.36 1.70 1 2 1 4 7.84 8.81 AmineTertiary imidazole 2 8.49 -7.11 5.23 79
L343862 293.36 1.70 1 2 2 4 8.22 8.81 AmineTertiary imidazole 2 9.45 -7.15 5.27 80
L361909 394.47 0.78 1 2 3 4 3.63 7.1 7.73 Amidino AmineTertiary Amidino 2 -1.39 -7.87 5.52 81
L426776 445.52 -0.02 1 2 3 4 3.63 4.51 7.1 9.63 Amidino pyridine AmineTertiary Amidino 2 -7.36 -7.14 5.72 82
L437468 434.49 1.04 1 3 3 4 3.63 7.1 9.63 Amidino AmineTertiary Amidino 2 -14.16 -5.14 5.85 83
Page 1 of 1