Primary Amines Formal Charge 0

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MoleculeCAT_NO Molecular_Weight LogP DONORS ACCEPTORS ROTATION_BONDS LIPINSKI pKa Site_Name FormalCharge druglike Autodock kcal/mol XScore pKd Index
L131172 247.08 -0.50 3 2 4 4 7.15 AminePrimary 0 -0.03 -7.58 5.00 1
L158046 99.09 -1.47 3 0 0 4 8.29 AminePrimary 0 3.37 -5.14 4.02 2
L158321 127.15 -0.81 3 0 1 4 8.8 AminePrimary 0 2.92 -5.22 4.33 3
L158348 141.17 -0.79 3 0 1 4 8.79 AminePrimary 0 3.20 -4.82 4.63 4
L162337 191.66 -0.36 3 2 2 4 8.04 AminePrimary 0 11.05 -6.10 5.16 5
L164623 173.21 -1.90 4 3 2 4 8.03 AminePrimary 0 18.03 -5.64 4.77 6
L164631 187.24 -1.83 3 3 3 4 8.03 AminePrimary 0 16.72 -4.56 4.33 7
L164658 191.66 -0.36 3 2 2 4 8.66 AminePrimary 0 14.06 -5.10 5.12 8
L185914 402.40 1.12 4 4 4 4 6.26 8.29 pyridine AminePrimary 0 0.33 -5.47 5.45 9
L198323 287.31 1.18 4 3 4 4 4.11 8.25 AnilineTertiary AminePrimary 0 3.02 -8.06 5.11 10
L199338 273.29 0.73 4 3 4 4 3.1 8.25 AnilineTertiary AminePrimary 0 3.89 -8.27 4.98 11
L199346 287.31 0.93 4 3 5 4 3.1 8.32 AnilineTertiary AminePrimary 0 5.25 -7.95 4.97 12
L199354 301.34 1.22 4 3 6 4 3.1 10.34 AnilineTertiary AminePrimary 0 7.77 -7.75 5.22 13
L199362 329.39 2.55 4 3 8 4 3.1 10.41 AnilineTertiary AminePrimary 0 10.13 -8.69 5.44 14
L202002 255.25 -1.48 3 4 2 4 0.84 8.76 AnilineTertiary AminePrimary 0 5.91 -5.52 5.22 15
L202754 567.72 3.20 3 6 10 3 4.35 8.29 AnilineTertiary AminePrimary 0 -2.84 0.73 5.75 16
L221694 480.54 1.78 4 5 4 4 -1.64 9.45 AnilineTertiary AminePrimary 0 -8.28 7.35 5.30 17
L221767 505.41 3.32 4 3 2 3 -1.64 9.45 AnilineTertiary AminePrimary 0 -17.48 -0.81 5.61 18
L221813 482.98 1.38 4 3 1 4 1.93 9.45 AnilineTertiary AminePrimary 0 -19.36 11.07 5.95 19
L222054 464.49 2.16 4 5 2 4 -1.64 9.45 AnilineTertiary AminePrimary 0 -8.15 6.75 5.49 20
L222135 492.59 3.58 4 4 2 4 1.93 9.45 AnilineTertiary AminePrimary 0 -12.08 16.65 5.96 21
L222216 462.56 1.22 4 3 1 4 1.93 9.45 AnilineTertiary AminePrimary 0 -17.45 9.80 6.15 22
L222348 426.51 1.79 4 3 2 4 -1.64 9.45 AnilineTertiary AminePrimary 0 -8.07 -0.58 5.74 23
L331732 466.53 1.77 4 3 2 4 1.93 9.45 AnilineTertiary AminePrimary 0 -17.94 5.33 6.10 24
L331767 468.59 4.11 4 3 2 4 1.93 9.45 AnilineTertiary AminePrimary 0 -18.65 2.62 6.16 25
L332003 466.58 2.31 4 3 1 4 -1.64 9.45 AnilineTertiary AminePrimary 0 -9.21 6.07 4.98 26
L332089 533.46 4.23 4 3 2 3 1.93 9.45 AnilineTertiary AminePrimary 0 -24.49 6.09 5.90 27
L479527 312.32 1.57 4 3 4 4 3.72 8.29 pyrazole AminePrimary 0 -14.86 -2.79 5.36 28
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