Molecule,Canonical SMILES,Formula,MW,#Heavy atoms,#Aromatic heavy atoms,Fraction Csp3,#Rotatable bonds,#H-bond acceptors,#H-bond donors,MR,TPSA,iLOGP,XLOGP3,WLOGP,MLOGP,Silicos-IT Log P,Consensus Log P,ESOL Log S,ESOL Solubility (mg/ml),ESOL Solubility (mol/l),ESOL Class,Ali Log S,Ali Solubility (mg/ml),Ali Solubility (mol/l),Ali Class,Silicos-IT LogSw,Silicos-IT Solubility (mg/ml),Silicos-IT Solubility (mol/l),Silicos-IT class,GI absorption,BBB permeant,Pgp substrate,CYP1A2 inhibitor,CYP2C19 inhibitor,CYP2C9 inhibitor,CYP2D6 inhibitor,CYP3A4 inhibitor,log Kp (cm/s),Lipinski #violations,Ghose #violations,Veber #violations,Egan #violations,Muegge #violations,Bioavailability Score,PAINS #alerts,Brenk #alerts,Leadlikeness #violations,Synthetic Accessibility
Molecule 1,CN(C(=O)Nc1cccc(c1)c1ccc(cc1)N(C)C)C,C17H21N3O,283.37,21,12,0.24,5,1,1,88.49,35.58,2.94,3.29,3.32,3.1,1.89,2.91,-3.76,4.90E-02,1.73E-04,Soluble,-3.71,5.49E-02,1.94E-04,Soluble,-5.13,2.09E-03,7.36E-06,Moderately soluble,High,Yes,No,Yes,Yes,Yes,Yes,No,-5.69,0,0,0,0,0,0.55,0,0,0,2.32