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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)NCc2ccccc2)CCC1)C |
| InChI: | InChI=1/C23H25N3O2/c1-25-20-12-6-5-11-18(20)23(22(25)28)19(14-17-10-7-13-26(17)23)21(27)24-15-16-8-3-2-4-9-16/h2-6,8-9,11-12,17,19H,7,10,13-15H2,1H3,(H,24,27)/p+1/t17-,19+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.6155 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.48 g/mol | logS: -4.07682 | SlogP: 1.8198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156401 | Sterimol/B1: 2.29586 | Sterimol/B2: 2.5994 | Sterimol/B3: 6.80419 | |||
| Sterimol/B4: 7.95217 | Sterimol/L: 16.0945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.594 | Positive charged surface: 428.256 | Negative charged surface: 186.338 | Volume: 377.5 | |||
| Hydrophobic surface: 549.487 | Hydrophilic surface: 65.107 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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