Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized using density functional theory (DFT) computational method (B3LYP) with 6-31+G(d,p) basis set at room temperature. In continuous, the frontier molecular orbitals (FMOs) theory used to investigate the stability and reactivity of flibanserin. The mentioned studies showed that the molecule under investigation is a compound with high stability. The docking analysis was used to understand the nature of receptor-ligand interactions. Our study indicated that the steric interactions play main role in ligand-receptor complex formation.