Abstract: Novel complex derived from 2-aminomethylbenzimidazole, 2-(1H-benzimidazol-2-yl) aniline and metal chloride (Cd (II), Ni(II) and Cu(II)) was successfully synthesized. All newly complexes were fully characterized by spectroscopic data of FT-IR, UV-Visible electronic absorption, X-ray powder diffraction, and thermal analysis. IR spectra of the metal complexes revealed the coordination of the ligands to the metal ions via nitrogen atoms and mass spectra proposed that have a tetrahedral structure. The X-ray powder diffraction results affirmed that the Cu (II) complex has a triclinic structure, Cd (II) complex possess a triclinic structure and Ni (II) complex occupy a rhombohedral structure. The bioactivity score of tested compounds possesses a similar as compared to aspirin for all drug targets. The results of the theoretical toxicity study of different new complexes have been achieved based on program protox-II-prediction toxicity of chemicals and revealed that all target compounds exhibited no significant toxicity to all human cells.