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| SMILES: | O=C1N(CCc2ccccc2)C(c2c1cccc2)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H30N2O2/c1-17-9-8-14-22(18(17)2)26-24(28)23-20-12-6-7-13-21(20)25(29)27(23)16-15-19-10-4-3-5-11-19/h3-7,10-13,17-18,22-23H,8-9,14-16H2,1-2H3,(H,26,28)/t17-,18-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=104.599 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.527 g/mol | logS: -5.73749 | SlogP: 4.46257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679831 | Sterimol/B1: 3.56508 | Sterimol/B2: 3.81148 | Sterimol/B3: 5.12438 | |||
| Sterimol/B4: 9.2662 | Sterimol/L: 17.3311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.879 | Positive charged surface: 422.474 | Negative charged surface: 264.405 | Volume: 401.375 | |||
| Hydrophobic surface: 592.859 | Hydrophilic surface: 94.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.