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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1N1CCN(CC1)c1ccccc1)N |
| InChI: | InChI=1/C20H24N7O5/c21-19-23-16-13(17(31)24-19)22-20(27(16)18-15(30)14(29)12(10-28)32-18)26-8-6-25(7-9-26)11-4-2-1-3-5-11/h1-5,12,14-15,18,28-29H,6-10H2,(H3,21,23,24,31)/q-1/t12-,14-,15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.5612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.456 g/mol | logS: -3.13692 | SlogP: -0.9555 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0618586 | Sterimol/B1: 3.28546 | Sterimol/B2: 4.66716 | Sterimol/B3: 5.12882 | |||
| Sterimol/B4: 6.93039 | Sterimol/L: 18.3687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.066 | Positive charged surface: 433.722 | Negative charged surface: 224.344 | Volume: 390.5 | |||
| Hydrophobic surface: 363.986 | Hydrophilic surface: 294.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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