(Z,Z)-2-bromo-3-phenyl-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-imine
Formula:C18H20N4Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(Z,Z)-2-bromo-3-phenyl-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-imine is a drug-like molecule.
| MolName | (Z,Z)-2-bromo-3-phenyl-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-imine |
| MolecularFormula | C18H20N4Br |
| Smiles | Br/C(/C=N\N(CC1)CCN1c1[nH+]cccc1)=C\c1ccccc1 |
| InChI | InChI=1S/C18H19BrN4/c19-17(14-16-6-2-1-3-7-16)15-21-23-12-10-22(11-13-23)18-8-4-5-9-20-18/h1-9,14-15H,10-13H2/p+1 |
| InChIK | FZNNISGQTKDUIM-UHFFFAOYSA-O |
| TotalMolweight | 372.289 |
| Molweight | 372.289 |
| MonoisotopicMass | 371.087132 |
| CLogP | 1.0797 |
| CLogS | -4.033 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 251.05 |
| Relative PSA | 0.074129 |
| PolarSurfaceArea | 32.98 |
| Druglikeness | 1.1025 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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