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| SMILES: | o1cccc1C([NH+]1CCCCC1)CNC(=O)CC(C)c1ccccc1 |
| InChI: | InChI=1/C21H28N2O2/c1-17(18-9-4-2-5-10-18)15-21(24)22-16-19(20-11-8-14-25-20)23-12-6-3-7-13-23/h2,4-5,8-11,14,17,19H,3,6-7,12-13,15-16H2,1H3,(H,22,24)/p+1/t17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=24.9511 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.475 g/mol | logS: -4.13674 | SlogP: 2.795 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0862645 | Sterimol/B1: 2.32523 | Sterimol/B2: 4.46766 | Sterimol/B3: 5.36198 | |||
| Sterimol/B4: 6.35244 | Sterimol/L: 17.4141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.612 | Positive charged surface: 437.001 | Negative charged surface: 196.611 | Volume: 361.375 | |||
| Hydrophobic surface: 584.367 | Hydrophilic surface: 49.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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