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| SMILES: | O(CC)c1ccc(NC(=O)Cn2c3CCCCc3c3c2cccc3)cc1 |
| InChI: | InChI=1/C22H24N2O2/c1-2-26-17-13-11-16(12-14-17)23-22(25)15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3,5,7,9,11-14H,2,4,6,8,10,15H2,1H3,(H,23,25) |
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Potential Energy Epot(MMFF94)=81.531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.446 g/mol | logS: -5.03162 | SlogP: 4.82384 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0807718 | Sterimol/B1: 2.43272 | Sterimol/B2: 5.37608 | Sterimol/B3: 5.3868 | |||
| Sterimol/B4: 6.52987 | Sterimol/L: 17.9284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.121 | Positive charged surface: 434.11 | Negative charged surface: 196.075 | Volume: 351.875 | |||
| Hydrophobic surface: 569.788 | Hydrophilic surface: 66.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.