[2-(3-bromophenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C29H26N3OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(3-bromophenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
| MolName | [2-(3-bromophenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C29H26N3OBr |
| Smiles | O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C29H26BrN3O/c30-24-12-6-11-23(20-24)28-21-26(25-13-4-5-14-27(25)31-28)29(34)33-18-16-32(17-19-33)15-7-10-22-8-2-1-3-9-22/h1-14,20-21H,15-19H2 |
| InChIK | OAILBDNUHSHYAN-UHFFFAOYSA-N |
| TotalMolweight | 512.449 |
| Molweight | 512.449 |
| MonoisotopicMass | 511.125923 |
| CLogP | 6.414 |
| CLogS | -5.986 |
| H Acceptors | 4 |
| TotalSurfaceArea | 364.92 |
| Relative PSA | 0.085252 |
| PolarSurfaceArea | 36.44 |
| Druglikeness | 6.3087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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