MolName : (E)-1-[2-[(2-chloropyridin-3-yl)oxymethyl]morpholin-4-yl]-3-(1H-indol-3-yl)prop-2-en-1-one |
MolecularFormula : C21H20N3O3Cl |
Smiles : O=C(/C=C/c1c[nH]c2c1cccc2)N1CC(COc2cccnc2Cl)OCC1 |
InChI : InChI=1S/C21H20ClN3O3/c22-21-19(6-3-9-23-21)28-14-16-13-25(10-11-27-16)20(26)8-7-15-12-24-18-5-2-1-4-17(15)18/h1-9,12,16,24H,10-11,13-14H2/t16-/m1/s1 |
InChIK : UCPFANIASYLSLY-MRXNPFEDSA-N |
TotalMolweight : 397.861 |
Molweight : 397.861 |
MonoisotopicMass : 397.119319 |
CLogP : 2.7484 |
CLogS : -3.253 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 299.96 |
Relative PSA : 0.20519 |
PolarSurfaceArea : 67.45 |
Druglikeness : 3.305 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.60714 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 7 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |