The war declared by several researchers over skin cancer have been is becoming fierce globally. Eighteen molecular compounds were optimized using quantum chemical methods and many effective molecular descriptors EHOMO (eV), ELUMO (eV), dipole moment (Debye), log P, molecular weight (amu), HBA, HBD, Vol and Ovality) were obtained. The obtained descriptors were screened and used to develop efficient QSAR model using Gretl. The developed QSAR model predicted the observed inhibition concentration well. Also, non-bonding interaction between the studied compounds and focal adhesion kinase (PDB ID: 1mp8) were observed via docking studies. Compound 2 with -9.6 kcal/mol possess the ability to inhibit than other studied compounds; the studied compounds have the ability to inhibit than the standard used (5FU).