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| SMILES: | Clc1ccccc1C(=O)N(Cc1c[nH]nc1-c1ccccc1)CC1[NH+](CCC1)CC |
| InChI: | InChI=1/C24H27ClN4O/c1-2-28-14-8-11-20(28)17-29(24(30)21-12-6-7-13-22(21)25)16-19-15-26-27-23(19)18-9-4-3-5-10-18/h3-7,9-10,12-13,15,20H,2,8,11,14,16-17H2,1H3,(H,26,27)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.1005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.968 g/mol | logS: -5.51152 | SlogP: 3.7061 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.300169 | Sterimol/B1: 2.27721 | Sterimol/B2: 2.50268 | Sterimol/B3: 6.56081 | |||
| Sterimol/B4: 10.4974 | Sterimol/L: 14.6591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.913 | Positive charged surface: 410.744 | Negative charged surface: 242.169 | Volume: 420.625 | |||
| Hydrophobic surface: 519.288 | Hydrophilic surface: 133.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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