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| SMILES: | O(CC(=O)N1CCC(NC(=O)COC)CC1C(=O)NC(Cc1ccccc1)C(=O)N)C |
| InChI: | InChI=1/C21H30N4O6/c1-30-12-18(26)23-15-8-9-25(19(27)13-31-2)17(11-15)21(29)24-16(20(22)28)10-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)/t15-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=156.747 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.493 g/mol | logS: -2.94785 | SlogP: -1.03223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12248 | Sterimol/B1: 2.36774 | Sterimol/B2: 3.94919 | Sterimol/B3: 5.56359 | |||
| Sterimol/B4: 11.9244 | Sterimol/L: 16.2328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.667 | Positive charged surface: 547.848 | Negative charged surface: 180.819 | Volume: 411.25 | |||
| Hydrophobic surface: 553.981 | Hydrophilic surface: 174.686 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.