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| SMILES: | O(CC)c1ccccc1NC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1 |
| InChI: | InChI=1/C23H24N4O4/c1-2-31-19-9-6-5-8-18(19)26-22(29)21(28)24-15-11-12-17-16(14-15)23(30)27-13-7-3-4-10-20(27)25-17/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3,(H,24,28)(H,26,29) |
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Potential Energy Epot(MMFF94)=113.276 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.469 g/mol | logS: -5.29764 | SlogP: 3.7223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0424568 | Sterimol/B1: 2.19392 | Sterimol/B2: 2.78948 | Sterimol/B3: 5.19461 | |||
| Sterimol/B4: 8.54757 | Sterimol/L: 20.495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.452 | Positive charged surface: 471.66 | Negative charged surface: 237.792 | Volume: 390.625 | |||
| Hydrophobic surface: 546.712 | Hydrophilic surface: 162.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.