(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
Formula:C20H22N2OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C20H22N2OBr |
| Smiles | O=C(/C=C/c(cc1)ccc1Br)N1CC[NH+](Cc2ccccc2)CC1 |
| InChI | InChI=1S/C20H21BrN2O/c21-19-9-6-17(7-10-19)8-11-20(24)23-14-12-22(13-15-23)16-18-4-2-1-3-5-18/h1-11H,12-16H2/p+1 |
| InChIK | GWYCSMPTXOHOLA-UHFFFAOYSA-O |
| TotalMolweight | 386.312 |
| Molweight | 386.312 |
| MonoisotopicMass | 385.091549 |
| CLogP | 1.8061 |
| CLogS | -3.355 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 285.84 |
| Relative PSA | 0.11958 |
| PolarSurfaceArea | 24.75 |
| Druglikeness | -0.082056 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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