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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(N)cc3N)nc2)C )cc1 |
| InChI: | InChI=1/C21H23N7O5/c1-28(10-12-9-24-19-18(25-12)14(22)8-16(23)27-19)13-4-2-11(3-5-13)20(31)26-15(21(32)33)6-7-17(29)30/h2-5,8-9,15H,6-7,10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27)/p-2/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=134.306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.443 g/mol | logS: -3.47921 | SlogP: -1.5296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0530245 | Sterimol/B1: 2.5236 | Sterimol/B2: 2.63272 | Sterimol/B3: 6.11499 | |||
| Sterimol/B4: 8.69471 | Sterimol/L: 20.1318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.134 | Positive charged surface: 443.151 | Negative charged surface: 280.983 | Volume: 401.125 | |||
| Hydrophobic surface: 316.825 | Hydrophilic surface: 407.309 | |||||
| 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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