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| SMILES: | O(C)c1cc(NC(=O)CC(=O)Nc2cc3c(N=C4N(CCCCC4)C3=O)cc2)ccc1 |
| InChI: | InChI=1/C23H24N4O4/c1-31-17-7-5-6-15(12-17)24-21(28)14-22(29)25-16-9-10-19-18(13-16)23(30)27-11-4-2-3-8-20(27)26-19/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,24,28)(H,25,29) |
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Potential Energy Epot(MMFF94)=104.334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.469 g/mol | logS: -4.85235 | SlogP: 3.7223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0185027 | Sterimol/B1: 2.47 | Sterimol/B2: 3.18605 | Sterimol/B3: 3.24469 | |||
| Sterimol/B4: 9.93676 | Sterimol/L: 20.5012 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.096 | Positive charged surface: 494.428 | Negative charged surface: 212.668 | Volume: 390.25 | |||
| Hydrophobic surface: 569.016 | Hydrophilic surface: 138.08 | |||||
| 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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