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| SMILES: | O(CC(O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1ccccc1 |
| InChI: | InChI=1/C24H28N2O2/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)26(22)13-12-25(23)15-18(27)16-28-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,18,23,27H,5,8-9,12-13,15-16H2,1H3/p+1/t18-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.1882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.508 g/mol | logS: -4.42112 | SlogP: 3.02739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0560035 | Sterimol/B1: 2.55726 | Sterimol/B2: 3.94514 | Sterimol/B3: 5.71796 | |||
| Sterimol/B4: 6.16937 | Sterimol/L: 21.2055 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.741 | Positive charged surface: 473.188 | Negative charged surface: 196.431 | Volume: 388.125 | |||
| Hydrophobic surface: 629.049 | Hydrophilic surface: 45.692 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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