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| SMILES: | O(C)c1c2C=C(CCNC(=O)CCCc3ccccc3)C(=O)Nc2c(OC)cc1 |
| InChI: | InChI=1/C23H26N2O4/c1-28-19-11-12-20(29-2)22-18(19)15-17(23(27)25-22)13-14-24-21(26)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,24,26)(H,25,27) |
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Potential Energy Epot(MMFF94)=83.4684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.471 g/mol | logS: -4.60654 | SlogP: 3.56847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0476396 | Sterimol/B1: 2.44638 | Sterimol/B2: 3.96191 | Sterimol/B3: 4.39073 | |||
| Sterimol/B4: 8.88178 | Sterimol/L: 21.684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.346 | Positive charged surface: 521.327 | Negative charged surface: 209.019 | Volume: 388.75 | |||
| Hydrophobic surface: 611.257 | Hydrophilic surface: 119.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.