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| SMILES: | O=C1N\C(=C\C2=N\C(=C\c3[nH]c(CC/4NC(=O)C(C)\C\4=C/C)c(C)c3CC C(=O)[O-])\C(CC(=O)[O-])=C2C)\C(C)=C1C=C |
| InChI: | InChI=1/C32H36N4O6/c1-7-19-18(6)31(41)36-26(19)13-24-16(4)21(9-10-29(37)38)27(33-24)14-28-22(11-30(39)40)17(5)23(34-28)12-25-15(3)20(8-2)32(42)35-25/h7-8,12,14,18,26,33H,2,9-11,13H2,1,3-6H3,(H,35,42)(H,36,41)(H,37,38)(H,39,40)/p-2/b19-7+,25-12+,28-14+/t18-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.1425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.646 g/mol | logS: -5.76928 | SlogP: 1.39706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471675 | Sterimol/B1: 2.56322 | Sterimol/B2: 5.35307 | Sterimol/B3: 5.91197 | |||
| Sterimol/B4: 6.70096 | Sterimol/L: 21.4552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.485 | Positive charged surface: 473.835 | Negative charged surface: 349.65 | Volume: 545.25 | |||
| Hydrophobic surface: 489.656 | Hydrophilic surface: 333.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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