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| SMILES: | OC1=NC(=O)C(\C=N\C(Cc2c3c([nH]c2)cccc3)C(OC(C)C)=O)C(=O)N1c1 ccccc1C |
| InChI: | InChI=1/C26H26N4O5/c1-15(2)35-25(33)21(12-17-13-27-20-10-6-5-9-18(17)20)28-14-19-23(31)29-26(34)30(24(19)32)22-11-7-4-8-16(22)3/h4-11,13-15,19,21,27H,12H2,1-3H3,(H,29,31,34)/b28-14-/t19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=2.75136e+08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.517 g/mol | logS: -5.38983 | SlogP: 3.51339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.219819 | Sterimol/B1: 2.47631 | Sterimol/B2: 7.01161 | Sterimol/B3: 7.17359 | |||
| Sterimol/B4: 7.5285 | Sterimol/L: 14.8461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.968 | Positive charged surface: 454.889 | Negative charged surface: 279.572 | Volume: 443.625 | |||
| Hydrophobic surface: 529.167 | Hydrophilic surface: 207.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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