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| SMILES: | s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)NCCC[NH+]1CCC(CC1)C |
| InChI: | InChI=1/C23H29N3OS/c1-18-8-13-25(14-9-18)12-5-11-24-23(27)21-16-22-20(10-15-28-22)26(21)17-19-6-3-2-4-7-19/h2-4,6-7,10,15-16,18H,5,8-9,11-14,17H2,1H3,(H,24,27)/p+1 |
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Potential Energy Epot(MMFF94)=31.6114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.579 g/mol | logS: -4.60293 | SlogP: 3.4522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0681559 | Sterimol/B1: 2.71037 | Sterimol/B2: 5.35718 | Sterimol/B3: 5.42296 | |||
| Sterimol/B4: 7.01353 | Sterimol/L: 18.7683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.854 | Positive charged surface: 475.949 | Negative charged surface: 234.905 | Volume: 406.75 | |||
| Hydrophobic surface: 627.856 | Hydrophilic surface: 82.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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