(Z)-1-(3,4-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine
Formula:C22H22N3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-1-(3,4-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(3,4-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine |
| MolecularFormula | C22H22N3Cl2 |
| Smiles | Clc(ccc(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)c1)c1Cl |
| InChI | InChI=1S/C22H21Cl2N3/c23-21-9-8-17(14-22(21)24)15-25-27-12-10-26(11-13-27)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14-15H,10-13,16H2/p+1 |
| InChIK | WPNYFRYAGLBHFJ-UHFFFAOYSA-O |
| TotalMolweight | 399.344 |
| Molweight | 399.344 |
| MonoisotopicMass | 398.119076 |
| CLogP | 3.3157 |
| CLogS | -5.734 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 313.16 |
| Relative PSA | 0.10426 |
| PolarSurfaceArea | 20.04 |
| Druglikeness | 3.8411 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-1-(3,4-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine | 2 - (Z)-1-(3,4-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off