(E)-1-(4-benzylpiperazin-1-yl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-en-1-one
Formula:C27H27N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-benzylpiperazin-1-yl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-(4-benzylpiperazin-1-yl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-en-1-one |
| MolecularFormula | C27H27N2O2Br |
| Smiles | O=C(/C=C/c(cc1)ccc1OCc(cc1)ccc1Br)N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C27H27BrN2O2/c28-25-11-6-24(7-12-25)21-32-26-13-8-22(9-14-26)10-15-27(31)30-18-16-29(17-19-30)20-23-4-2-1-3-5-23/h1-15H,16-21H2 |
| InChIK | FLQRUSKLEGLBEO-UHFFFAOYSA-N |
| TotalMolweight | 491.427 |
| Molweight | 491.427 |
| MonoisotopicMass | 490.125589 |
| CLogP | 5.2639 |
| CLogS | -4.696 |
| H Acceptors | 4 |
| TotalSurfaceArea | 355.32 |
| Relative PSA | 0.084825 |
| PolarSurfaceArea | 32.78 |
| Druglikeness | 4.1929 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-(4-benzylpiperazin-1-yl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-en-1-one | 2 - (E)-1-(4-benzylpiperazin-1-yl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-en-1-one
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