2-(4-bromophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Formula:C26H27N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-bromophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is not a drug-like molecule.
| MolName | 2-(4-bromophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one |
| MolecularFormula | C26H27N2O4Br |
| Smiles | OC(C(N(CCCN1CCOCC1)C1c(cc2)ccc2Br)=O)=C1C(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C26H27BrN2O4/c27-21-10-8-20(9-11-21)24-23(22(30)12-7-19-5-2-1-3-6-19)25(31)26(32)29(24)14-4-13-28-15-17-33-18-16-28/h1-3,5-12,24,31H,4,13-18H2/t24-/m1/s1 |
| InChIK | XWPWIMOETXJPHH-XMMPIXPASA-N |
| TotalMolweight | 511.414 |
| Molweight | 511.414 |
| MonoisotopicMass | 510.115419 |
| CLogP | 3.2932 |
| CLogS | -3.452 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 355.34 |
| Relative PSA | 0.15838 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | 3.0439 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-(4-bromophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one | 2 - 2-(4-bromophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off