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| SMILES: | O(C(C)(C)C)C(=O)NC(CN(C(=O)C1CC1c1ccccc1)Cc1cccnc1)C |
| InChI: | InChI=1/C24H31N3O3/c1-17(26-23(29)30-24(2,3)4)15-27(16-18-9-8-12-25-14-18)22(28)21-13-20(21)19-10-6-5-7-11-19/h5-12,14,17,20-21H,13,15-16H2,1-4H3,(H,26,29)/t17-,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.53 g/mol | logS: -3.53613 | SlogP: 4.3935 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224759 | Sterimol/B1: 2.17449 | Sterimol/B2: 7.18235 | Sterimol/B3: 7.33482 | |||
| Sterimol/B4: 7.76222 | Sterimol/L: 14.442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.546 | Positive charged surface: 480.238 | Negative charged surface: 224.308 | Volume: 416.625 | |||
| Hydrophobic surface: 570.89 | Hydrophilic surface: 133.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.