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| SMILES: | O(CC=C)c1cc(ccc1)C(=O)NC(C1CCCC1)c1ccccc1 |
| InChI: | InChI=1/C22H25NO2/c1-2-15-25-20-14-8-13-19(16-20)22(24)23-21(18-11-6-7-12-18)17-9-4-3-5-10-17/h2-5,8-10,13-14,16,18,21H,1,6-7,11-12,15H2,(H,23,24)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.4984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.447 g/mol | logS: -5.50467 | SlogP: 5.0082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0807213 | Sterimol/B1: 3.22538 | Sterimol/B2: 4.89156 | Sterimol/B3: 5.78149 | |||
| Sterimol/B4: 5.90296 | Sterimol/L: 17.3115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.158 | Positive charged surface: 392.6 | Negative charged surface: 241.558 | Volume: 351.5 | |||
| Hydrophobic surface: 543.136 | Hydrophilic surface: 91.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.