MolName : (E)-3-pyridin-2-yl-1-[2-(pyrimidin-2-yloxymethyl)morpholin-4-yl]prop-2-en-1-one |
MolecularFormula : C17H18N4O3 |
Smiles : O=C(/C=C/c1ncccc1)N1CC(COc2ncccn2)OCC1 |
InChI : InChI=1S/C17H18N4O3/c22-16(6-5-14-4-1-2-7-18-14)21-10-11-23-15(12-21)13-24-17-19-8-3-9-20-17/h1-9,15H,10-13H2/t15-/m1/s1 |
InChIK : XNXZBKAJSWLWPN-OAHLLOKOSA-N |
TotalMolweight : 326.355 |
Molweight : 326.355 |
MonoisotopicMass : 326.137891 |
CLogP : 0.8659 |
CLogS : -1.52 |
H Acceptors : 7 |
TotalSurfaceArea : 257.89 |
Relative PSA : 0.26949 |
PolarSurfaceArea : 77.44 |
Druglikeness : 3.0083 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 3 |
StereoCon : racemate |