1-benzyl-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-3-yl-2H-pyrrol-5-one
Formula:C25H20N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-3-yl-2H-pyrrol-5-one is a drug-like molecule.
| MolName | 1-benzyl-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-3-yl-2H-pyrrol-5-one |
| MolecularFormula | C25H20N2O3 |
| Smiles | OC(C(N(Cc1ccccc1)C1c2cnccc2)=O)=C1C(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C25H20N2O3/c28-21(14-13-18-8-3-1-4-9-18)22-23(20-12-7-15-26-16-20)27(25(30)24(22)29)17-19-10-5-2-6-11-19/h1-16,23,29H,17H2/t23-/m0/s1 |
| InChIK | PBEQHKIJVNLGBU-QHCPKHFHSA-N |
| TotalMolweight | 396.445 |
| Molweight | 396.445 |
| MonoisotopicMass | 396.147393 |
| CLogP | 2.862 |
| CLogS | -3.386 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 305.87 |
| Relative PSA | 0.17556 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | 4.5167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-benzyl-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-3-yl-2H-pyrrol-5-one | 2 - 1-benzyl-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-3-yl-2H-pyrrol-5-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off