MolName : N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
MolecularFormula : C21H24N5O5 |
Smiles : [O-][N+](c1c(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)cc2OCOc2c1)=O |
InChI : InChI=1S/C21H23N5O5/c27-21(6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17)23-22-14-16-12-19-20(31-15-30-19)13-18(16)26(28)29/h1-5,12-14H,6-11,15H2,(H,23,27)/p+1 |
InChIK : UAPWCTFQAPBXBP-UHFFFAOYSA-O |
TotalMolweight : 426.452 |
Molweight : 426.452 |
MonoisotopicMass : 426.177745 |
CLogP : 1.4742 |
CLogS : -4.529 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 334.62 |
Relative PSA : 0.32147 |
PolarSurfaceArea : 113.42 |
Druglikeness : 0.85119 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.6129 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 7 |
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 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |