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| SMILES: | O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC1(C)c1c2c(ccc1)cccc2 |
| InChI: | InChI=1/C23H27N3O3/c1-15-8-6-9-16(2)26(15)20(27)14-25-21(28)23(3,24-22(25)29)19-13-7-11-17-10-4-5-12-18(17)19/h4-5,7,10-13,15-16H,6,8-9,14H2,1-3H3,(H,24,29)/t15-,16-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.487 g/mol | logS: -5.48263 | SlogP: 3.7078 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116808 | Sterimol/B1: 2.59177 | Sterimol/B2: 3.59086 | Sterimol/B3: 4.80775 | |||
| Sterimol/B4: 7.18497 | Sterimol/L: 16.8286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.799 | Positive charged surface: 399.258 | Negative charged surface: 226.243 | Volume: 379 | |||
| Hydrophobic surface: 494.635 | Hydrophilic surface: 139.164 | |||||
| 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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Ions/Tautomers related molecules: no related molecules available.