MolName : N-[(Z)-(3-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
MolecularFormula : C20H24N5O3 |
Smiles : [O-][N+](c1cc(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)ccc1)=O |
InChI : InChI=1S/C20H23N5O3/c26-20(22-21-16-17-5-4-8-19(15-17)25(27)28)9-10-23-11-13-24(14-12-23)18-6-2-1-3-7-18/h1-8,15-16H,9-14H2,(H,22,26)/p+1 |
InChIK : AOEMWZPQLMPSKD-UHFFFAOYSA-O |
TotalMolweight : 382.443 |
Molweight : 382.443 |
MonoisotopicMass : 382.187915 |
CLogP : 1.3628 |
CLogS : -3.818 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 314.36 |
Relative PSA : 0.27857 |
PolarSurfaceArea : 94.96 |
Druglikeness : 0.98386 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.67857 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
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 |