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| SMILES: | O(C)c1ccccc1CN1C2CC(NC(=O)\C=C\c3ccccc3)CC1CCC2 |
| InChI: | InChI=1/C25H30N2O2/c1-29-24-13-6-5-10-20(24)18-27-22-11-7-12-23(27)17-21(16-22)26-25(28)15-14-19-8-3-2-4-9-19/h2-6,8-10,13-15,21-23H,7,11-12,16-18H2,1H3,(H,26,28)/b15-14+/t21-,22+,23- |
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Potential Energy Epot(MMFF94)=112.472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.527 g/mol | logS: -5.05953 | SlogP: 4.6767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0954951 | Sterimol/B1: 2.48402 | Sterimol/B2: 2.58831 | Sterimol/B3: 5.58241 | |||
| Sterimol/B4: 8.62902 | Sterimol/L: 19.7439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.9 | Positive charged surface: 444.838 | Negative charged surface: 233.063 | Volume: 401 | |||
| Hydrophobic surface: 629.748 | Hydrophilic surface: 48.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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