(Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
Formula:C20H22N3BrCl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine is a drug-like molecule.
| MolName | (Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine |
| MolecularFormula | C20H22N3BrCl |
| Smiles | Clc1ccc(C[NH+](CC2)CCN2/N=C\C(\Br)=C\c2ccccc2)cc1 |
| InChI | InChI=1S/C20H21BrClN3/c21-19(14-17-4-2-1-3-5-17)15-23-25-12-10-24(11-13-25)16-18-6-8-20(22)9-7-18/h1-9,14-15H,10-13,16H2/p+1 |
| InChIK | DUCTZLXAMMEEFV-UHFFFAOYSA-O |
| TotalMolweight | 419.773 |
| Molweight | 419.773 |
| MonoisotopicMass | 418.06856 |
| CLogP | 2.1262 |
| CLogS | -4.517 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 306.48 |
| Relative PSA | 0.10653 |
| PolarSurfaceArea | 20.04 |
| Druglikeness | -1.3249 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine | 2 - (Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
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