Breast cancer is a type of cancer beginning in the inner lining of the milk ducts or lobules. This study presents 14 novel drug constructs for the treatment of breast cancer that are modeled from melphalan scaffolding. Melphalan is a nitrogen mustard agent which has been utilized successfully for the clinical treatment ofmetastatic breast cancer. Likewise each 14 new construct are nitrogen mustard agents with zero violations of the Rule of 5. Important pharmacologicalmolecular propertieswere determinedwhich showed a interesting range in Log P, molar volume, aqueous solubility, and formula weight. The numerical values of Log P range from 0.58 to 3.43, formulaweight from275.05 to 488.16,molar volume from242.2A3 to 471.98 A3, and aqueous solubility from0.37mg/Liter to 250.8 mg/Liter. Results of this study reveal the substantial range of effects that substituent substitution imputes on properties that are important for pharmaceutical activity. Cluster analysis ofmolecular properties revealed themost similar constructs to melphalan. Analysis of similarity (ANOSIM) indicated that all 14 constructs were related to melphalan. Pattern recognition methods reveal efficacious variations in pharmacodynamic activity among the constructs. In summation, an assemblage of 14 potentially beneficial anticancer agents were elucidated.