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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3N)N)cc2)C )cc1 |
| InChI: | InChI=1/C21H23N7O5/c1-28(10-12-4-7-14-17(24-12)18(22)27-21(23)26-14)13-5-2-11(3-6-13)19(31)25-15(20(32)33)8-9-16(29)30/h2-7,15H,8-10H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,26,27)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.7688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.443 g/mol | logS: -3.79047 | SlogP: -1.5296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0590167 | Sterimol/B1: 2.45064 | Sterimol/B2: 3.12813 | Sterimol/B3: 5.70825 | |||
| Sterimol/B4: 8.724 | Sterimol/L: 19.7084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.586 | Positive charged surface: 439.051 | Negative charged surface: 285.535 | Volume: 400.875 | |||
| Hydrophobic surface: 306.349 | Hydrophilic surface: 418.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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