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| SMILES: | O(C)c1ccccc1CNC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1 |
| InChI: | InChI=1/C23H24N4O4/c1-31-19-8-5-4-7-15(19)14-24-21(28)22(29)25-16-10-11-18-17(13-16)23(30)27-12-6-2-3-9-20(27)26-18/h4-5,7-8,10-11,13H,2-3,6,9,12,14H2,1H3,(H,24,28)(H,25,29) |
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Potential Energy Epot(MMFF94)=92.4574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.469 g/mol | logS: -4.91447 | SlogP: 3.2763 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0404453 | Sterimol/B1: 2.21401 | Sterimol/B2: 2.36719 | Sterimol/B3: 6.079 | |||
| Sterimol/B4: 8.62018 | Sterimol/L: 19.7588 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.012 | Positive charged surface: 480.85 | Negative charged surface: 221.162 | Volume: 393.375 | |||
| Hydrophobic surface: 554.573 | Hydrophilic surface: 147.439 | |||||
| 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.