Estimation of Relationship Between Descriptors and Cytotoxicity of Newly Synthesized 1,2,3,4-Tetrahydroisoquinoline Derivatives

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Figure 1.
The structure of 1,2,3,4-tetrahydroisoquinoline derivatives.
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Figure 2.
The most stable conformation of 1,2,3,4-tetrahydroisoquinoline derivatives used [1-19].
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Figure 3.
Correlation between CC₅₀ value (in log scale) and each descriptor of 1,2,3,4-tetrahydroisoquinoline derivatives against HL-60 cells. The investigated descriptors are 1 heat of formation, 2 dipole moment, 3 electron affinity, 4 ionization potential, 5 hydrophobicity (log P), 6 E_HOMO, 7 E_LUMO, 8 absolute hardness, 9 absolute electron negativity, 10 reactivity index (ω), 11 maximum length, 12 distance between N-R₃, 13 distance between C-R₃, 14 distance between R₂-R₃, 15 surface area, 16 volume of the molecule, and 17 molecular weight.