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| SMILES: | O=C(NCC1C2[N+](CC1)(CCCC2)C)\C=C\C(CC\C=C(/CCC=C(C)C)\C)C |
| InChI: | InChI=1/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12-/t23-,24-,25+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=129.175 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.659 g/mol | logS: -6.2765 | SlogP: 5.7868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0470358 | Sterimol/B1: 2.20558 | Sterimol/B2: 2.90811 | Sterimol/B3: 7.16466 | |||
| Sterimol/B4: 8.17356 | Sterimol/L: 22.5144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.766 | Positive charged surface: 607.377 | Negative charged surface: 188.389 | Volume: 455.75 | |||
| Hydrophobic surface: 678.349 | Hydrophilic surface: 117.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.