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| SMILES: | O=C(NC1CCCc2c1cccc2)CNCC([NH+](C)C)c1ccccc1 |
| InChI: | InChI=1/C22H29N3O/c1-25(2)21(18-10-4-3-5-11-18)15-23-16-22(26)24-20-14-8-12-17-9-6-7-13-19(17)20/h3-7,9-11,13,20-21,23H,8,12,14-16H2,1-2H3,(H,24,26)/p+1/t20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.0255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.502 g/mol | logS: -3.84021 | SlogP: 1.84657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0700024 | Sterimol/B1: 3.45382 | Sterimol/B2: 4.15732 | Sterimol/B3: 5.01717 | |||
| Sterimol/B4: 6.32733 | Sterimol/L: 19.009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.839 | Positive charged surface: 485.624 | Negative charged surface: 185.216 | Volume: 382 | |||
| Hydrophobic surface: 583.913 | Hydrophilic surface: 86.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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