MolName : 1-phenyl-3-[(E)-[4-[[3-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]methylideneamino]urea |
MolecularFormula : C32H30N6O6 |
Smiles : O=C(Nc1ccccc1)N/N=C/c(cc1)ccc1OC1OCCOC1Oc1ccc(/C=N\NC(Nc2ccccc2)=O)cc1 |
InChI : InChI=1S/C32H30N6O6/c39-31(35-25-7-3-1-4-8-25)37-33-21-23-11-15-27(16-12-23)43-29-30(42-20-19-41-29)44-28-17-13-24(14-18-28)22-34-38-32(40)36-26-9-5-2-6-10-26/h1-18,21-22,29-30H,19-20H2,(H2,35,37,39)(H2,36,38,40) |
InChIK : OZKLUQOFQLAQCL-UHFFFAOYSA-N |
TotalMolweight : 594.626 |
Molweight : 594.626 |
MonoisotopicMass : 594.222684 |
CLogP : 5.9856 |
CLogS : -8.156 |
H Acceptors : 12 |
H Donors : 4 |
TotalSurfaceArea : 462.42 |
Relative PSA : 0.29181 |
PolarSurfaceArea : 143.9 |
Druglikeness : -3.2864 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 44 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 2 |
Rotatable Bond : 10 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 8 |
Symmetricatoms : 8 |
Amides : 2 |
StereoCon : unknown chirality |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |