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| SMILES: | OC12C(CCCC1)C(N(CC2)C(=O)c1ccccc1)c1ccc(N(CC)CC)cc1 |
| InChI: | InChI=1/C26H34N2O2/c1-3-27(4-2)22-15-13-20(14-16-22)24-23-12-8-9-17-26(23,30)18-19-28(24)25(29)21-10-6-5-7-11-21/h5-7,10-11,13-16,23-24,30H,3-4,8-9,12,17-19H2,1-2H3/t23-,24+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=245.815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.57 g/mol | logS: -5.26852 | SlogP: 5.1368 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173297 | Sterimol/B1: 2.52418 | Sterimol/B2: 4.40914 | Sterimol/B3: 6.51074 | |||
| Sterimol/B4: 8.52097 | Sterimol/L: 14.2667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.177 | Positive charged surface: 473.888 | Negative charged surface: 203.289 | Volume: 419.125 | |||
| Hydrophobic surface: 571.693 | Hydrophilic surface: 105.484 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.