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| SMILES: | OC(=O)c1n(c2c(cccc2)c1CNC1CCCCC1)Cc1ccccc1 |
| InChI: | InChI=1/C23H26N2O2/c26-23(27)22-20(15-24-18-11-5-2-6-12-18)19-13-7-8-14-21(19)25(22)16-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18,24H,2,5-6,11-12,15-16H2,(H,26,27) |
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Potential Energy Epot(MMFF94)=55.3884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.473 g/mol | logS: -4.67065 | SlogP: 5.3429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064986 | Sterimol/B1: 2.25652 | Sterimol/B2: 3.71016 | Sterimol/B3: 5.2152 | |||
| Sterimol/B4: 7.74871 | Sterimol/L: 17.3386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.525 | Positive charged surface: 404.061 | Negative charged surface: 218.951 | Volume: 367.875 | |||
| Hydrophobic surface: 535.406 | Hydrophilic surface: 92.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.