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| SMILES: | O=C1N\C(=C/c2[nH]c(CC3=N\C(=C/C/4=NC(=O)C(C)\C\4=C/C)\C(C)=C 3CCC(=O)[O-])c(CCC(=O)[O-])c2C)\C(C)=C1CC |
| InChI: | InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-14,19,34H,8-12,15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/b20-7+,25-14+,26-13+/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.7771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.673 g/mol | logS: -6.00496 | SlogP: 2.49396 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.423877 | Sterimol/B1: 2.32429 | Sterimol/B2: 6.27113 | Sterimol/B3: 8.09918 | |||
| Sterimol/B4: 13.1478 | Sterimol/L: 15.5607 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 857.474 | Positive charged surface: 479.894 | Negative charged surface: 377.58 | Volume: 569.625 | |||
| Hydrophobic surface: 471.41 | Hydrophilic surface: 386.064 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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