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| SMILES: | O=C(N\C(=C/c1ccc(N(C)C)cc1)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O )[O-])c1ccccc1 |
| InChI: | InChI=1/C29H28N4O4/c1-33(2)22-14-12-19(13-15-22)16-25(31-27(34)20-8-4-3-5-9-20)28(35)32-26(29(36)37)17-21-18-30-24-11-7-6-10-23(21)24/h3-16,18,26,30H,17H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/p-1/b25-16-/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.559 g/mol | logS: -6.34582 | SlogP: 2.48217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163398 | Sterimol/B1: 3.56056 | Sterimol/B2: 6.51885 | Sterimol/B3: 7.43507 | |||
| Sterimol/B4: 7.61777 | Sterimol/L: 17.3368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.771 | Positive charged surface: 478.75 | Negative charged surface: 291.02 | Volume: 484.375 | |||
| Hydrophobic surface: 611.992 | Hydrophilic surface: 160.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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