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| SMILES: | O=C(Nc1ccccc1)CCCCCCC\C=C/C\C=C/CCCCC |
| InChI: | InChI=1/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3,(H,25,26)/b7-6-,10-9- |
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Potential Energy Epot(MMFF94)=75.8503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.566 g/mol | logS: -8.76941 | SlogP: 7.4386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0204178 | Sterimol/B1: 2.30686 | Sterimol/B2: 2.79505 | Sterimol/B3: 3.81384 | |||
| Sterimol/B4: 10.7913 | Sterimol/L: 23.7225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.304 | Positive charged surface: 588.267 | Negative charged surface: 207.037 | Volume: 411.5 | |||
| Hydrophobic surface: 682.524 | Hydrophilic surface: 112.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.