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| SMILES: | O=C1N=C(CC2=N\C(=C/c3[nH]c(\C=C/4\NC(=O)C(C)\C\4=C\C)c(C)c3C CC(=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/h7,14-15,19,35H,8-13H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7+,27-14+,28-15+/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.964 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: 0.209234 | Sterimol/B1: 2.32008 | Sterimol/B2: 5.10078 | Sterimol/B3: 8.60974 | |||
| Sterimol/B4: 11.3826 | Sterimol/L: 19.5441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 890.752 | Positive charged surface: 508.661 | Negative charged surface: 382.091 | Volume: 564.125 | |||
| Hydrophobic surface: 507.474 | Hydrophilic surface: 383.278 | |||||
| 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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