Skip to main content

Table 13 Predicted drug-likeness properties of the newly designed compounds

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

Comp ID MW (g/mol) TPSA (Å2) WLOGP MLOGP Log S (ESOL) HBD HBA SA RO5 violation Drug-likeness
N1 273.33 66.64 0.52 0.80  − 2.41 1 2 2.52 0 YES
N2 313.18 40.62 1.97 1.88  − 3.78 0 2 2.32 0 YES
N3 286.11 57.61 1.61 1.37  − 3.4 1 3 2.11 0 YES
N4 299.15 63.40 1.23 1.36  − 3.08 1 3 2.73 0 YES
N5 312.19 37.38 2.91 2.70  − 4.38 0 2 2.32 0 YES
N6 344.15 109.22 1.14 0.39  − 3.15 1 5 2.88 0 YES
N7 330.72 89.87 2.64 1.45  − 3.59 3 4 2.75 0 YES
N8 298.16 37.38 3.17 2.73  − 4.23 0 2 2.29 0 YES
N9 287.06 83.20 1.78 1.48  − 3.01 0 4 2.25 0 YES
N10 332.05 129.02 1.68 0.59  − 3.08 0 6 2.63 0 YES
N11 310.06 37.38 4.04 2.62  − 3.8 0 5 2.19 0 YES
N12 355.05 83.20 3.95 2.41  − 4.21 0 7 2.62 0 YES
  1. MW molecular weight, TPSA topological polar surface area, ESOL estimated solubility, HBD hydrogen bond donors, HBA hydrogen bond acceptors, RO5 Lipinski rule of five, SA synthetic accessibility score