The 25 compounds ranked roughly according to the strength of their docking scores.

aSee Fig. 2 for the structure of cores.bThe van der Waals surface area of polar nitrogen and oxygen atoms (7.0 to 200.0).cThe predicted octanol/water partition coefficient (−2.0 to 6.5).dThe predicted aqueous solubility, where S (mol dm–3) is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid (−6.5 to 0.5).eThe apparent MDCK permeability (nm/s); MDCK cells are considered to be a good mimic for the bloodbrain barrier. QikProp predictions are for non-active transport (500 great).Listed are also their corresponding physiochemical descriptors calculated by QP (QikProp [69]) simulations [68].