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| SMILES: | O=C1N(c2c(cccc2)C12N1C(CC2C(=O)Nc2cc(ccc2)CC)CCC1)C |
| InChI: | InChI=1/C24H27N3O2/c1-3-16-8-6-9-17(14-16)25-22(28)20-15-18-10-7-13-27(18)24(20)19-11-4-5-12-21(19)26(2)23(24)29/h4-6,8-9,11-12,14,18,20H,3,7,10,13,15H2,1-2H3,(H,25,28)/t18-,20-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=141.622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.499 g/mol | logS: -5.14631 | SlogP: 3.85517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162519 | Sterimol/B1: 3.18701 | Sterimol/B2: 5.71682 | Sterimol/B3: 5.83763 | |||
| Sterimol/B4: 5.85279 | Sterimol/L: 16.1015 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.968 | Positive charged surface: 443.649 | Negative charged surface: 178.319 | Volume: 385.5 | |||
| Hydrophobic surface: 543.014 | Hydrophilic surface: 78.954 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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