In this work, an eco-friendly antipsychotic, namely clozapine (CZP) was used to investigate the mild steel (MS) corrosion inhibition process in 1 M HCl, using weight loss (WL) measurements, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS). The performance of the CZP on the corrosion inhibition of MS was also evidenced by scanning electron microscopy (SEM). Results show that the CZP is a good inhibitor and inhibition efficiency (IE%) reach 96% at an optimum concentration of 10− 3 M. Potentiodynamic polarization curves showed that the CZP affects both cathodic and anodic current and may be classified as mixed type inhibitor in HCl medium. In addition, the IE% increased with a rise in CZP concentration. While the adsorption of tested compound on MS surface was found to follow the Langmuir isotherm. Furthermore, the molecular dynamic (MD) simulations, radial distribution function (RDF) and quantum chemical parameters have been calculated and discussed in view of the results earlier reported. © 2016 Elsevier B.V.