A general, simple and straight forward approach to symmetric substituted aldazines derivatives via condensation reaction of aromatic aldehydes and ammonia precursors has been demonstrated successfully under mild reaction conditions. Their qualitative antimicrobial activities have been previously evaluated against 10 bacterial and 3 fungal species. We have reported the design and calculated molecular properties of some aldazines derivatives on the basis of hypothetical antibacterial pharmacophore site, structures which were designed to interact with both of Gram positive and Gram negative bacteria. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles and other physico-chemical properties of drugs are described and verified experimentally.
