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| SMILES: | O=C1N\C(=C\c2[nH]c(\C=C\3/N=C(CC/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/h7,13,15,19,34H,8-12,14H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,29-15-/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.9304 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.673 g/mol | logS: -5.82541 | SlogP: 2.79859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148382 | Sterimol/B1: 2.20517 | Sterimol/B2: 5.04988 | Sterimol/B3: 7.97409 | |||
| Sterimol/B4: 8.7746 | Sterimol/L: 16.9585 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 848.537 | Positive charged surface: 496.899 | Negative charged surface: 351.638 | Volume: 566.875 | |||
| Hydrophobic surface: 543.04 | Hydrophilic surface: 305.497 | |||||
| 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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