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| SMILES: | O(CC(=O)NC1CCCCC1)c1ccccc1C[NH2+]CCc1ccccc1 |
| InChI: | InChI=1/C23H30N2O2/c26-23(25-21-12-5-2-6-13-21)18-27-22-14-8-7-11-20(22)17-24-16-15-19-9-3-1-4-10-19/h1,3-4,7-11,14,21,24H,2,5-6,12-13,15-18H2,(H,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=42.7162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.513 g/mol | logS: -4.62445 | SlogP: 3.08677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128794 | Sterimol/B1: 2.36429 | Sterimol/B2: 4.04118 | Sterimol/B3: 4.15088 | |||
| Sterimol/B4: 12.6525 | Sterimol/L: 15.5789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.823 | Positive charged surface: 499.344 | Negative charged surface: 200.479 | Volume: 388.875 | |||
| Hydrophobic surface: 662.716 | Hydrophilic surface: 37.107 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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