(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(3-nitrophenyl)methanimine
Formula:C22H22N4O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(3-nitrophenyl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(3-nitrophenyl)methanimine |
| MolecularFormula | C22H22N4O2 |
| Smiles | [O-][N+](c1cc(/C=N\N2CCN(Cc3cccc4ccccc34)CC2)ccc1)=O |
| InChI | InChI=1S/C22H22N4O2/c27-26(28)21-9-3-5-18(15-21)16-23-25-13-11-24(12-14-25)17-20-8-4-7-19-6-1-2-10-22(19)20/h1-10,15-16H,11-14,17H2 |
| InChIK | LRKAQOSFONNHQK-UHFFFAOYSA-N |
| TotalMolweight | 374.443 |
| Molweight | 374.443 |
| MonoisotopicMass | 374.174276 |
| CLogP | 2.3653 |
| CLogS | -4.722 |
| H Acceptors | 6 |
| TotalSurfaceArea | 291.95 |
| Relative PSA | 0.16794 |
| PolarSurfaceArea | 64.66 |
| Druglikeness | 1.7326 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(3-nitrophenyl)methanimine | 2 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(3-nitrophenyl)methanimine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off