MolName : N-[(Z)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-6-chloro-4-phenylquinazolin-2-amine |
MolecularFormula : C23H16N4O2BrCl |
Smiles : Clc1ccc2nc(N/N=C\c(cc3OCCOc3c3)c3Br)nc(-c3ccccc3)c2c1 |
InChI : InChI=1S/C23H16BrClN4O2/c24-18-12-21-20(30-8-9-31-21)10-15(18)13-26-29-23-27-19-7-6-16(25)11-17(19)22(28-23)14-4-2-1-3-5-14/h1-7,10-13H,8-9H2,(H,27,28,29) |
InChIK : UZGPSEDBPLCYPV-UHFFFAOYSA-N |
TotalMolweight : 495.763 |
Molweight : 495.763 |
MonoisotopicMass : 494.014514 |
CLogP : 8.0243 |
CLogS : -7.447 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 329.19 |
Relative PSA : 0.19718 |
PolarSurfaceArea : 68.63 |
Druglikeness : -6.9975 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.51613 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |