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| SMILES: | O=C1N(Cc2c1c(ccc2)C(=O)NC(C)c1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C23H26N2O2/c1-16(17-9-4-2-5-10-17)24-22(26)20-14-8-11-18-15-25(23(27)21(18)20)19-12-6-3-7-13-19/h2,4-5,8-11,14,16,19H,3,6-7,12-13,15H2,1H3,(H,24,26)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.3648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.473 g/mol | logS: -5.2598 | SlogP: 4.828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0598076 | Sterimol/B1: 2.06004 | Sterimol/B2: 2.95404 | Sterimol/B3: 5.70037 | |||
| Sterimol/B4: 7.87845 | Sterimol/L: 18.0228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.295 | Positive charged surface: 431.706 | Negative charged surface: 216.589 | Volume: 367.25 | |||
| Hydrophobic surface: 583.336 | Hydrophilic surface: 64.959 | |||||
| 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.