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| SMILES: | o1cc(c2cc(C)c(cc12)C)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C22H23NO2/c1-14-10-19-17(13-25-21(19)11-15(14)2)12-22(24)23-20-9-5-7-16-6-3-4-8-18(16)20/h3-4,6,8,10-11,13,20H,5,7,9,12H2,1-2H3,(H,23,24)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.3003 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.431 g/mol | logS: -6.65441 | SlogP: 4.88138 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468411 | Sterimol/B1: 2.58643 | Sterimol/B2: 3.58902 | Sterimol/B3: 4.06664 | |||
| Sterimol/B4: 8.08494 | Sterimol/L: 16.1866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.243 | Positive charged surface: 359.762 | Negative charged surface: 221.818 | Volume: 336 | |||
| Hydrophobic surface: 538.482 | Hydrophilic surface: 46.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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.