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| SMILES: | O(C)c1ccccc1C[NH+]1C2CC(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)/p+1/b15-14+/t21-,22+,23- |
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Potential Energy Epot(MMFF94)=65.4201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.535 g/mol | logS: -5.03514 | SlogP: 3.2596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0777999 | Sterimol/B1: 2.3267 | Sterimol/B2: 3.96239 | Sterimol/B3: 4.13908 | |||
| Sterimol/B4: 9.47182 | Sterimol/L: 20.15 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.031 | Positive charged surface: 470.412 | Negative charged surface: 227.619 | Volume: 412 | |||
| Hydrophobic surface: 648.297 | Hydrophilic surface: 49.734 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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