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| SMILES: | O(C)c1cc2c(cc1C(=O)NC1C3CC4CC1CC(C3)C4)cccc2 |
| InChI: | InChI=1/C22H25NO2/c1-25-20-12-16-5-3-2-4-15(16)11-19(20)22(24)23-21-17-7-13-6-14(9-17)10-18(21)8-13/h2-5,11-14,17-18,21H,6-10H2,1H3,(H,23,24)/t13-,14+,17-,18+,21- |
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Potential Energy Epot(MMFF94)=89.5066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.447 g/mol | logS: -6.16031 | SlogP: 4.4029 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638407 | Sterimol/B1: 2.51638 | Sterimol/B2: 3.85292 | Sterimol/B3: 4.01381 | |||
| Sterimol/B4: 9.28769 | Sterimol/L: 15.8554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.631 | Positive charged surface: 415.24 | Negative charged surface: 156.175 | Volume: 336.25 | |||
| Hydrophobic surface: 554.953 | Hydrophilic surface: 28.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.