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| SMILES: | O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC1(C)c1ccc(cc1)C |
| InChI: | InChI=1/C23H25N3O3/c1-15-10-12-17(13-11-15)23(2)21(28)26(22(29)25-23)14-20(27)24-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,19H,5,7,9,14H2,1-2H3,(H,24,27)(H,25,29)/t19-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.9042 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.471 g/mol | logS: -5.44485 | SlogP: 3.36279 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106168 | Sterimol/B1: 2.15381 | Sterimol/B2: 2.67934 | Sterimol/B3: 5.05953 | |||
| Sterimol/B4: 9.1162 | Sterimol/L: 15.2691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.862 | Positive charged surface: 405.976 | Negative charged surface: 242.886 | Volume: 377.25 | |||
| Hydrophobic surface: 517.724 | Hydrophilic surface: 131.138 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.