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| SMILES: | O=C([O-])C(NC(=O)Nc1ccc(cc1)CCCC)Cc1ccccc1 |
| InChI: | InChI=1/C20H24N2O3/c1-2-3-7-15-10-12-17(13-11-15)21-20(25)22-18(19(23)24)14-16-8-5-4-6-9-16/h4-6,8-13,18H,2-3,7,14H2,1H3,(H,23,24)(H2,21,22,25)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.415 g/mol | logS: -5.53343 | SlogP: 2.51184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584037 | Sterimol/B1: 2.91543 | Sterimol/B2: 4.39497 | Sterimol/B3: 4.50982 | |||
| Sterimol/B4: 6.42678 | Sterimol/L: 18.361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.887 | Positive charged surface: 392.167 | Negative charged surface: 248.72 | Volume: 346.125 | |||
| Hydrophobic surface: 490.88 | Hydrophilic surface: 150.007 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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