MolName : 6-chloro-N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-phenylquinazolin-2-amine |
MolecularFormula : C23H17N4O2Cl |
Smiles : Clc1cc2c(-c3ccccc3)nc(N/N=C\c(cc3)cc4c3OCCO4)nc2cc1 |
InChI : InChI=1S/C23H17ClN4O2/c24-17-7-8-19-18(13-17)22(16-4-2-1-3-5-16)27-23(26-19)28-25-14-15-6-9-20-21(12-15)30-11-10-29-20/h1-9,12-14H,10-11H2,(H,26,27,28) |
InChIK : IUVZISYPMGSVEE-UHFFFAOYSA-N |
TotalMolweight : 416.867 |
Molweight : 416.867 |
MonoisotopicMass : 416.104003 |
CLogP : 7.2991 |
CLogS : -6.613 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 310.56 |
Relative PSA : 0.20901 |
PolarSurfaceArea : 68.63 |
Druglikeness : -5.2075 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.53333 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
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 |