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| SMILES: | s1ccnc1NC(=O)C[NH+]1CCC(NC(=O)C23CC4CC(C2)CC(C3)C4)CC1 |
| InChI: | InChI=1/C21H30N4O2S/c26-18(24-20-22-3-6-28-20)13-25-4-1-17(2-5-25)23-19(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h3,6,14-17H,1-2,4-5,7-13H2,(H,23,27)(H,22,24,26)/p+1/t14-,15+,16-,21- |
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Potential Energy Epot(MMFF94)=39.577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.571 g/mol | logS: -5.05466 | SlogP: 1.4615 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0505902 | Sterimol/B1: 2.4314 | Sterimol/B2: 3.49187 | Sterimol/B3: 4.50691 | |||
| Sterimol/B4: 6.95493 | Sterimol/L: 21.0979 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.199 | Positive charged surface: 505.077 | Negative charged surface: 167.122 | Volume: 390.375 | |||
| Hydrophobic surface: 559.224 | Hydrophilic surface: 112.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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