Method: The most stable configuration of TQ was calculated by CONFLEX 5 and MOPAC/PM5 method. Molecular designing of new compounds were performed by ACD/Structure Design Suite software.
Result: The number of TQ compounds substituted at 2-position, assumed by ACD/Structure Design Suite, amounted to 3984. Next, 313 TQ compounds with the assumed octanol-water partition coefficients (Log P) of 2.0-2.3 were selected. To make the future synthesis easier, the number of compounds was narrowed down to approximately 40.
Conclusion: Using the selected compounds, the determination of chemical descriptors (such as surface area, volume and length of the molecule, etc.) by CONFLEX/PM5, and the search of new promising compounds are underway.