For the computation of bond dissociation energies (BDE), all sites that are likely to act as H donors were considered (Scheme 2). They correspond to those already present in the rasagiline framework (sitesa , b , c and d ), and the new possibilities arising from incorporating functional groups (-OH, -NH₂, -SH and -COOH) in sites R₁ to R₄. These four groups were chosen because they can enhance the antioxidant behaviour and modify the acid-base ratio. Two rasagiline analogs were used to analyze the effects of the terminal alkyne group in physicochemical parameters, toxicity, synthetic accessibility, and the global reactivity indexes. They are: N-(propanyl)-2,3-dihydroinden-1-amine (R_I), which present a terminal methyl group instead of the corresponding rasagiline terminal alkyne; and 1-(R)-aminoindan (R_II) that present no alkyl chain. The derived comparisons could be interesting since no rational studies comparing these molecules have been carried out. Because of this structural modification, the e site in R_I was included, while d site in R_II was not considered, for BDE calculations.