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| SMILES: | O=C1N2C(CC(NC(=O)COC)C2)C(=O)NC2C1N(CC2)C(=O)C(O)c1ccccc1 |
| InChI: | InChI=1/C21H26N4O6/c1-31-11-16(26)22-13-9-15-19(28)23-14-7-8-24(17(14)20(29)25(15)10-13)21(30)18(27)12-5-3-2-4-6-12/h2-6,13-15,17-18,27H,7-11H2,1H3,(H,22,26)(H,23,28)/t13-,14-,15+,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=222.833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.461 g/mol | logS: -2.6269 | SlogP: -1.3531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0861663 | Sterimol/B1: 3.44192 | Sterimol/B2: 4.5062 | Sterimol/B3: 4.60473 | |||
| Sterimol/B4: 8.57298 | Sterimol/L: 17.9088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.543 | Positive charged surface: 479.128 | Negative charged surface: 196.415 | Volume: 386 | |||
| Hydrophobic surface: 484.888 | Hydrophilic surface: 190.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.