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| SMILES: | O=C([O-])C(NC(=O)NC1CCCc2c1cccc2)Cc1ccccc1 |
| InChI: | InChI=1/C20H22N2O3/c23-19(24)18(13-14-7-2-1-3-8-14)22-20(25)21-17-12-6-10-15-9-4-5-11-16(15)17/h1-5,7-9,11,17-18H,6,10,12-13H2,(H,23,24)(H2,21,22,25)/p-1/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=33.2227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.399 g/mol | logS: -4.35875 | SlogP: 1.81984 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0663621 | Sterimol/B1: 2.53322 | Sterimol/B2: 3.15682 | Sterimol/B3: 3.84379 | |||
| Sterimol/B4: 8.80305 | Sterimol/L: 14.8178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.19 | Positive charged surface: 350.776 | Negative charged surface: 237.414 | Volume: 334.625 | |||
| Hydrophobic surface: 466.077 | Hydrophilic surface: 122.113 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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