Certain drugs have potential to affect and alter individual's behavior. On the other hand, pain is a complex phenomenon with various treatment options; analgesic medicines are the primary source. Therefore, this study was based on examining some of the benzimidazole analogues for their analgesic as well as behavioral potential following Tail immersion test and Open field test respectively. In addition, molecular docking was performed to find the interaction of these compounds with the active site using AutoDock Vina which was further visualized through Discovery Studio Visualizer. It was seen that the cyano-methyl benzimidazole derivatives (CMB1-CMB3) showed relief in pain as compared to benzimidazole derivatives (BI1-BI3), CMB2 demonstrated highly potent analgesic effect. Likewise, all structures except BI1 displayed increase locomotion during open field test and can be offered as anxiolytic compounds. Almost all derivatives showed improve binding energies for the tested proteins where the high analgesic action of CMB2 might be correlated to its high binding affinity and interaction at µOR. It was also noticed that all structures except BI showed possible binding interaction with GABAA receptor and hence possessed anxiolytic like potential. Thus, this study offered benzimidazole analogues for further drug development of analgesic and anxiolytic like compounds.