(Z,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
Formula:C20H23N3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(Z,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine is a drug-like molecule.
| MolName | (Z,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine |
| MolecularFormula | C20H23N3Br |
| Smiles | Br/C(/C=N\N1CC[NH+](Cc2ccccc2)CC1)=C\c1ccccc1 |
| InChI | InChI=1S/C20H22BrN3/c21-20(15-18-7-3-1-4-8-18)16-22-24-13-11-23(12-14-24)17-19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2/p+1 |
| InChIK | DYNORDCFBLDDQF-UHFFFAOYSA-O |
| TotalMolweight | 385.328 |
| Molweight | 385.328 |
| MonoisotopicMass | 384.107533 |
| CLogP | 1.5202 |
| CLogS | -3.781 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 291.06 |
| Relative PSA | 0.11218 |
| PolarSurfaceArea | 20.04 |
| Druglikeness | -1.3377 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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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