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| SMILES: | o1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4ccncc4)C3)C2=O)cc1 |
| InChI: | InChI=1/C23H20N4O4/c28-21(14-5-8-24-9-6-14)25-16-7-10-27-19(13-16)22(29)26-18-4-3-15(12-17(18)23(27)30)20-2-1-11-31-20/h1-6,8-9,11-12,16,19H,7,10,13H2,(H,25,28)(H,26,29)/t16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.437 g/mol | logS: -5.00449 | SlogP: 2.6969 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0576596 | Sterimol/B1: 3.54706 | Sterimol/B2: 3.66722 | Sterimol/B3: 5.20845 | |||
| Sterimol/B4: 6.04458 | Sterimol/L: 21.7021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.496 | Positive charged surface: 407.229 | Negative charged surface: 256.267 | Volume: 377.875 | |||
| Hydrophobic surface: 517.109 | Hydrophilic surface: 146.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.