(E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
Formula:C26H26N2OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C26H26N2OBr |
| Smiles | O=C(/C=C/c(cc1)ccc1Br)N(CC1)CC[NH+]1C(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H25BrN2O/c27-24-14-11-21(12-15-24)13-16-25(30)28-17-19-29(20-18-28)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26H,17-20H2/p+1 |
| InChIK | KWUJGFLBRYZFNO-UHFFFAOYSA-O |
| TotalMolweight | 462.409 |
| Molweight | 462.409 |
| MonoisotopicMass | 461.122849 |
| CLogP | 3.5219 |
| CLogS | -4.615 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 344.34 |
| Relative PSA | 0.099262 |
| PolarSurfaceArea | 24.75 |
| Druglikeness | 0.10408 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 12 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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