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| SMILES: | O(CC(=O)NC1CCCc2c1cccc2)c1ccccc1C(C)C |
| InChI: | InChI=1/C21H25NO2/c1-15(2)17-10-5-6-13-20(17)24-14-21(23)22-19-12-7-9-16-8-3-4-11-18(16)19/h3-6,8,10-11,13,15,19H,7,9,12,14H2,1-2H3,(H,22,23)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.2239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.436 g/mol | logS: -5.4675 | SlogP: 4.47807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.091289 | Sterimol/B1: 2.55598 | Sterimol/B2: 4.10664 | Sterimol/B3: 4.13554 | |||
| Sterimol/B4: 6.91102 | Sterimol/L: 16.1532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.934 | Positive charged surface: 401.695 | Negative charged surface: 212.239 | Volume: 335.75 | |||
| Hydrophobic surface: 533.943 | Hydrophilic surface: 79.991 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.