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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C23H33N3O3/c1-23(2,3)29-22(28)26-20(21(27)25-17-10-6-4-5-7-11-17)14-16-15-24-19-13-9-8-12-18(16)19/h8-9,12-13,15,17,20,24H,4-7,10-11,14H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.9571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.535 g/mol | logS: -5.09976 | SlogP: 4.44267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0597525 | Sterimol/B1: 2.26678 | Sterimol/B2: 3.7759 | Sterimol/B3: 4.84231 | |||
| Sterimol/B4: 8.8174 | Sterimol/L: 17.5557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.942 | Positive charged surface: 463.346 | Negative charged surface: 203.462 | Volume: 404.75 | |||
| Hydrophobic surface: 517.285 | Hydrophilic surface: 152.657 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.