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| SMILES: | OC(=O)C1C2CC(CC2)C1C(=O)Nc1ccc(cc1)Cc1ccncc1 |
| InChI: | InChI=1/C21H22N2O3/c24-20(18-15-3-4-16(12-15)19(18)21(25)26)23-17-5-1-13(2-6-17)11-14-7-9-22-10-8-14/h1-2,5-10,15-16,18-19H,3-4,11-12H2,(H,23,24)(H,25,26)/t15-,16+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.7368 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.418 g/mol | logS: -3.95001 | SlogP: 3.35777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573281 | Sterimol/B1: 2.70096 | Sterimol/B2: 4.12 | Sterimol/B3: 4.73246 | |||
| Sterimol/B4: 5.06787 | Sterimol/L: 17.537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.195 | Positive charged surface: 416.852 | Negative charged surface: 187.343 | Volume: 338.125 | |||
| Hydrophobic surface: 483.928 | Hydrophilic surface: 120.267 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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
