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| SMILES: | O(C)c1cc2C=C(CN(C(=O)Nc3ccccc3)C3CCCC3)C(=O)Nc2cc1OC |
| InChI: | InChI=1/C24H27N3O4/c1-30-21-13-16-12-17(23(28)26-20(16)14-22(21)31-2)15-27(19-10-6-7-11-19)24(29)25-18-8-4-3-5-9-18/h3-5,8-9,12-14,19H,6-7,10-11,15H2,1-2H3,(H,25,29)(H,26,28) |
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Potential Energy Epot(MMFF94)=129.177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.497 g/mol | logS: -5.01312 | SlogP: 4.516 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0965219 | Sterimol/B1: 2.48736 | Sterimol/B2: 4.14099 | Sterimol/B3: 4.2984 | |||
| Sterimol/B4: 10.7754 | Sterimol/L: 17.5666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.808 | Positive charged surface: 475.721 | Negative charged surface: 195.087 | Volume: 401.875 | |||
| Hydrophobic surface: 576.962 | Hydrophilic surface: 93.846 | |||||
| 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.