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| SMILES: | O=C(NC1CCCc2c1cccc2)C([NH+]1CCc2c(C1)cccc2)C |
| InChI: | InChI=1/C22H26N2O/c1-16(24-14-13-17-7-2-3-9-19(17)15-24)22(25)23-21-12-6-10-18-8-4-5-11-20(18)21/h2-5,7-9,11,16,21H,6,10,12-15H2,1H3,(H,23,25)/p+1/t16-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.1554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.471 g/mol | logS: -4.58435 | SlogP: 2.57174 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690467 | Sterimol/B1: 2.43249 | Sterimol/B2: 3.44562 | Sterimol/B3: 5.30372 | |||
| Sterimol/B4: 6.74869 | Sterimol/L: 18.4322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.574 | Positive charged surface: 413.416 | Negative charged surface: 203.158 | Volume: 353 | |||
| Hydrophobic surface: 564.121 | Hydrophilic surface: 52.453 | |||||
| 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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