4-[[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
Formula:C21H23N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is a drug-like molecule.
| MolName | 4-[[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate |
| MolecularFormula | C21H23N3O5 |
| Smiles | [O-]C(c1ccc(COc2ccc(/C=N\NC(C[NH+]3CCOCC3)=O)cc2)cc1)=O |
| InChI | InChI=1S/C21H23N3O5/c25-20(14-24-9-11-28-12-10-24)23-22-13-16-3-7-19(8-4-16)29-15-17-1-5-18(6-2-17)21(26)27/h1-8,13H,9-12,14-15H2,(H,23,25)(H,26,27) |
| InChIK | GDRPGKUVLJBQII-UHFFFAOYSA-N |
| TotalMolweight | 397.43 |
| Molweight | 397.43 |
| MonoisotopicMass | 397.163772 |
| CLogP | -1.0174 |
| CLogS | -3.095 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 325.67 |
| Relative PSA | 0.30988 |
| PolarSurfaceArea | 104.49 |
| Druglikeness | 2.1796 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate | 2 - 4-[[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off