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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)NCCCc2ccccc2)CCC1)C |
| InChI: | InChI=1/C25H29N3O2/c1-27-22-14-6-5-13-20(22)25(24(27)30)21(17-19-12-8-16-28(19)25)23(29)26-15-7-11-18-9-3-2-4-10-18/h2-6,9-10,13-14,19,21H,7-8,11-12,15-17H2,1H3,(H,26,29)/p+1/t19-,21-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.8971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.534 g/mol | logS: -4.34006 | SlogP: 1.98597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.200155 | Sterimol/B1: 2.2836 | Sterimol/B2: 3.91885 | Sterimol/B3: 5.72519 | |||
| Sterimol/B4: 7.74026 | Sterimol/L: 16.0143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.948 | Positive charged surface: 464.631 | Negative charged surface: 171.317 | Volume: 410.375 | |||
| Hydrophobic surface: 561.971 | Hydrophilic surface: 73.977 | |||||
| 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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