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| SMILES: | O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)NN |
| InChI: | InChI=1/C21H34N4O5/c1-14(2)11-16(19(27)25-22)23-18(26)17(24-20(28)30-21(3,4)5)13-29-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13,22H2,1-5H3,(H,23,26)(H,24,28)(H,25,27)/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=137.351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.526 g/mol | logS: -4.72258 | SlogP: 1.8837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101629 | Sterimol/B1: 4.10113 | Sterimol/B2: 4.62411 | Sterimol/B3: 6.01783 | |||
| Sterimol/B4: 7.54622 | Sterimol/L: 17.3601 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.803 | Positive charged surface: 507.957 | Negative charged surface: 236.846 | Volume: 418 | |||
| Hydrophobic surface: 475.625 | Hydrophilic surface: 269.178 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.