MolName : (E)-3-(2-chloro-6-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one |
MolecularFormula : C22H19N3O3ClF |
Smiles : O=C(/C=C/c(c(F)ccc1)c1Cl)N1CC(COc2ncnc3ccccc23)OCC1 |
InChI : InChI=1S/C22H19ClFN3O3/c23-18-5-3-6-19(24)16(18)8-9-21(28)27-10-11-29-15(12-27)13-30-22-17-4-1-2-7-20(17)25-14-26-22/h1-9,14-15H,10-13H2/t15-/m1/s1 |
InChIK : JCXUFKQFZKJTIA-OAHLLOKOSA-N |
TotalMolweight : 427.862 |
Molweight : 427.862 |
MonoisotopicMass : 427.109897 |
CLogP : 3.8184 |
CLogS : -5.096 |
H Acceptors : 6 |
TotalSurfaceArea : 315.5 |
Relative PSA : 0.18552 |
PolarSurfaceArea : 64.55 |
Druglikeness : 1.7202 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 7 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |