(Z,Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
Formula:C26H27N3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(Z,Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine is a drug-like molecule.
| MolName | (Z,Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine |
| MolecularFormula | C26H27N3Br |
| Smiles | Br/C(/C=N\N(CC1)CC[NH+]1C(c1ccccc1)c1ccccc1)=C\c1ccccc1 |
| InChI | InChI=1S/C26H26BrN3/c27-25(20-22-10-4-1-5-11-22)21-28-30-18-16-29(17-19-30)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20-21,26H,16-19H2/p+1 |
| InChIK | AUSBEOZKCOXIJT-UHFFFAOYSA-O |
| TotalMolweight | 461.425 |
| Molweight | 461.425 |
| MonoisotopicMass | 460.138833 |
| CLogP | 3.236 |
| CLogS | -5.041 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 349.56 |
| Relative PSA | 0.093403 |
| PolarSurfaceArea | 20.04 |
| Druglikeness | -1.1735 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 12 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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