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| SMILES: | O(C)c1cc2c(NC(=O)C23N2C(C4C3C(=O)N(C4=O)c3ccccc3)CCC2)cc1 |
| InChI: | InChI=1/C23H21N3O4/c1-30-14-9-10-16-15(12-14)23(22(29)24-16)19-18(17-8-5-11-25(17)23)20(27)26(21(19)28)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,17-19H,5,8,11H2,1H3,(H,24,29)/t17-,18+,19-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=165.649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.438 g/mol | logS: -4.29841 | SlogP: 2.4379 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115961 | Sterimol/B1: 3.17742 | Sterimol/B2: 4.18448 | Sterimol/B3: 5.47667 | |||
| Sterimol/B4: 5.63926 | Sterimol/L: 17.7167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.507 | Positive charged surface: 382.933 | Negative charged surface: 211.575 | Volume: 361.625 | |||
| Hydrophobic surface: 486.57 | Hydrophilic surface: 107.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.