MolName : N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
MolecularFormula : C22H27N4O3 |
Smiles : O=C(CC[NH+](CC1)CCN1c1ccccc1)N/N=C\c(cc1)cc2c1OCCO2 |
InChI : InChI=1S/C22H26N4O3/c27-22(24-23-17-18-6-7-20-21(16-18)29-15-14-28-20)8-9-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2,(H,24,27)/p+1 |
InChIK : QHFQYJXGNYIJKV-UHFFFAOYSA-O |
TotalMolweight : 395.481 |
Molweight : 395.481 |
MonoisotopicMass : 395.208316 |
CLogP : 0.9484 |
CLogS : -3.54 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 324.71 |
Relative PSA : 0.2376 |
PolarSurfaceArea : 67.6 |
Druglikeness : -1.375 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.68966 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |