Table 4.

Detailed analysis of ADME properties of ligands using QIKPROP software

*.Donor HB: it is the calculated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution, values are averages take over many configurations, so they can be non-integer; Acceptor HB: it is estimated as the number of hydrogen bonds that would be accepted by the solute from water molecules in aqueous solution; dip2/v: square of the dipole moment divided by the molecular volume. This is the key term given in Kirkwood-Onsager equation for the free energy described of solvation of a dipole moment with volume V; AC*DN: index of cohesive interaction in solids; Volume: total solvent-accessible volume in the cubic angstroms using a probe with 1.4 A radius.