Primary 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
L160202 236.31 3.40 4 0 0 4 8.47 8.52 AminePrimary AminePrimary 2 -1.13 -9.57 5.43 1
L217980 226.24 -2.70 5 2 3 4 8.19 8.61 AminePrimary imidazole 2 -0.28 -7.45 4.24 2
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 3
L221732 459.54 3.51 2 3 2 4 2.05 8.08 11.94 AnilineTertiary AnilineTertiary AminePrimary 2 -25.88 0.93 6.10 4
L221791 459.54 2.34 2 3 1 4 0.54 8.08 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -26.79 14.40 6.05 5
L221872 494.43 1.90 2 1 2 4 3.06 8.08 9.45 pyridine AnilineTertiary AminePrimary 2 -27.81 10.22 6.14 6
L221929 442.60 4.76 2 1 3 4 3.77 8.72 11.94 AnilineTertiary AnilineTertiary AminePrimary 2 -14.69 9.04 6.23 7
L221937 400.52 2.35 2 1 1 4 0.67 8.08 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -13.78 3.60 5.68 8
L221996 414.54 2.63 2 1 1 4 3.77 8.08 11.94 AnilineTertiary AnilineTertiary AminePrimary 2 -14.12 7.26 6.06 9
L222038 521.49 4.24 2 1 3 3 3.33 8.72 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -20.44 16.64 6.47 10
L222089 493.44 2.96 2 1 3 4 -0.25 8.72 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -13.73 11.37 6.43 11
L222119 456.62 4.88 2 1 3 4 4.24 8.72 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -20.91 11.59 6.39 12
L222232 420.93 2.66 2 1 1 4 -0.57 8.08 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -13.77 8.10 5.86 13
L223107 483.38 2.94 2 1 2 4 -0.25 8.08 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -16.79 7.80 6.03 14
L299677 225.25 0.09 3 2 2 4 7.24 8.46 AminePrimary imidazole 2 5.69 -6.99 4.38 15
L332178 465.93 1.90 2 3 2 4 -4.21 8.08 9.45 AnilineTertiary AnilineTertiary AminePrimary 2 -23.22 14.51 5.69 16
Page 1 of 1