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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nccc(NC3CCCCCC3)c2nc1 |
| InChI: | InChI=1/C18H25N4O4/c23-9-13-15(24)16(25)18(26-13)22-10-20-14-12(7-8-19-17(14)22)21-11-5-3-1-2-4-6-11/h7-8,10-11,13,15-16,18,23-24H,1-6,9H2,(H,19,21)/q-1/t13-,15-,16-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.4303 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.422 g/mol | logS: -3.09644 | SlogP: 1.7112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543425 | Sterimol/B1: 3.39061 | Sterimol/B2: 3.88653 | Sterimol/B3: 4.41126 | |||
| Sterimol/B4: 5.52688 | Sterimol/L: 17.9835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.203 | Positive charged surface: 442.941 | Negative charged surface: 158.263 | Volume: 339.875 | |||
| Hydrophobic surface: 435.693 | Hydrophilic surface: 165.51 | |||||
| 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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