Molecular docking was performed over a series of approximately ten thousand compounds for the discovery of the best lead-like compound which has the drug-likeness property and high binding activity for better noncompetitive selectivity and inhibit the Acetylcholinesterase, the large library was refined at various stages by their pharmacokinetics and pharmacodynamics properties and fine-tuning of the lead like compound which having better active site binding cire was done to reach discovery of the best lead compound. Considering the software's closeness and accuracy, a promising outcome leaves a huge scope in continuing the study in various directions to make it significantly biologically active and show promising effects that will serve the living.