(Z)-1-(2,3-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine
Formula:C22H22N3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-1-(2,3-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(2,3-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine |
| MolecularFormula | C22H22N3Cl2 |
| Smiles | Clc(cccc1/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)c1Cl |
| InChI | InChI=1S/C22H21Cl2N3/c23-21-10-4-7-18(22(21)24)15-25-27-13-11-26(12-14-27)16-19-8-3-6-17-5-1-2-9-20(17)19/h1-10,15H,11-14,16H2/p+1 |
| InChIK | PUUIXMQXYRGHJH-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 | 0.59259 |
| 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 |
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1 - (Z)-1-(2,3-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine | 2 - (Z)-1-(2,3-dichlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine
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