N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]benzamide
Formula:C23H18N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]benzamide is a drug-like molecule.
| MolName | N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]benzamide |
| MolecularFormula | C23H18N6O3 |
| Smiles | O=C([C@H](C(c1c2cccc1)=NNC2=O)NC(c1ccccc1)=O)N/N=C\c1ccncc1 |
| InChI | InChI=1S/C23H18N6O3/c30-21(16-6-2-1-3-7-16)26-20(23(32)28-25-14-15-10-12-24-13-11-15)19-17-8-4-5-9-18(17)22(31)29-27-19/h1-14,20H,(H,26,30)(H,28,32)(H,29,31)/t20-/m0/s1 |
| InChIK | TVEPKYLZVIEQNB-FQEVSTJZSA-N |
| TotalMolweight | 426.435 |
| Molweight | 426.435 |
| MonoisotopicMass | 426.144039 |
| CLogP | 2.1322 |
| CLogS | -5.082 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 325.9 |
| Relative PSA | 0.32983 |
| PolarSurfaceArea | 124.91 |
| Druglikeness | 6.9626 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]benzamide | 2 - N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off