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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nccc(NC3CCCCC3)c2nc1 |
| InChI: | InChI=1/C17H23N4O4/c22-8-12-14(23)15(24)17(25-12)21-9-19-13-11(6-7-18-16(13)21)20-10-4-2-1-3-5-10/h6-7,9-10,12,14-15,17,22-23H,1-5,8H2,(H,18,20)/q-1/t12-,14-,15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.5791 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.395 g/mol | logS: -2.58122 | SlogP: 1.3211 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533272 | Sterimol/B1: 3.30417 | Sterimol/B2: 3.42948 | Sterimol/B3: 4.39426 | |||
| Sterimol/B4: 6.06877 | Sterimol/L: 17.6801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.251 | Positive charged surface: 428.425 | Negative charged surface: 154.825 | Volume: 321.375 | |||
| Hydrophobic surface: 416.682 | Hydrophilic surface: 166.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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