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| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C23H25N3O4/c1-3-15(2)20(26-14-24-18-12-8-7-11-17(18)22(26)28)21(27)25-19(23(29)30)13-16-9-5-4-6-10-16/h4-12,14-15,19-20H,3,13H2,1-2H3,(H,25,27)(H,29,30)/p-1/t15-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.9703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -5.48594 | SlogP: 1.69427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.231411 | Sterimol/B1: 2.44641 | Sterimol/B2: 4.34079 | Sterimol/B3: 4.54168 | |||
| Sterimol/B4: 9.87836 | Sterimol/L: 15.1319 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.099 | Positive charged surface: 348.036 | Negative charged surface: 265.062 | Volume: 394.625 | |||
| Hydrophobic surface: 446.472 | Hydrophilic surface: 166.627 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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