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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2ccc(cc2)C(C)C)CCC1)C |
| InChI: | InChI=1/C25H29N3O2/c1-16(2)17-10-12-18(13-11-17)26-23(29)21-15-19-7-6-14-28(19)25(21)20-8-4-5-9-22(20)27(3)24(25)30/h4-5,8-13,16,19,21H,6-7,14-15H2,1-3H3,(H,26,29)/p+1/t19-,21+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.1609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.534 g/mol | logS: -5.63714 | SlogP: 2.9991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102207 | Sterimol/B1: 3.13797 | Sterimol/B2: 4.30627 | Sterimol/B3: 4.93324 | |||
| Sterimol/B4: 7.19201 | Sterimol/L: 17.4932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.112 | Positive charged surface: 487.058 | Negative charged surface: 195.054 | Volume: 411.25 | |||
| Hydrophobic surface: 591.776 | Hydrophilic surface: 90.336 | |||||
| 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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