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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C(NC1CCCc2c1cccc2)C |
| InChI: | InChI=1/C21H24N2O3/c1-14(23-18-8-4-6-16-5-2-3-7-17(16)18)21(24)22-12-15-9-10-19-20(11-15)26-13-25-19/h2-3,5,7,9-11,14,18,23H,4,6,8,12-13H2,1H3,(H,22,24)/t14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.8404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.434 g/mol | logS: -4.24902 | SlogP: 3.44907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0420568 | Sterimol/B1: 2.54988 | Sterimol/B2: 2.63048 | Sterimol/B3: 5.06626 | |||
| Sterimol/B4: 7.30242 | Sterimol/L: 19.332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.094 | Positive charged surface: 422.792 | Negative charged surface: 210.302 | Volume: 348 | |||
| Hydrophobic surface: 506.836 | Hydrophilic surface: 126.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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