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| SMILES: | O=C(NCC(C)C)\C=C\C=C\CCCCCCCc1ccccc1 |
| InChI: | InChI=1/C22H33NO/c1-20(2)19-23-22(24)18-14-9-7-5-3-4-6-8-11-15-21-16-12-10-13-17-21/h7,9-10,12-14,16-18,20H,3-6,8,11,15,19H2,1-2H3,(H,23,24)/b9-7+,18-14+ |
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Potential Energy Epot(MMFF94)=26.7247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.512 g/mol | logS: -7.04669 | SlogP: 5.45427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0200387 | Sterimol/B1: 3.0588 | Sterimol/B2: 3.92129 | Sterimol/B3: 4.23065 | |||
| Sterimol/B4: 5.32579 | Sterimol/L: 25.7123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.847 | Positive charged surface: 508.982 | Negative charged surface: 230.865 | Volume: 380 | |||
| Hydrophobic surface: 641.353 | Hydrophilic surface: 98.494 | |||||
| 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.