2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
Formula:C24H25N3O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate |
| MolecularFormula | C24H25N3O3 |
| Smiles | [O-]C(COc1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O |
| InChI | InChI=1S/C24H25N3O3/c28-24(29)18-30-23-11-4-2-7-20(23)16-25-27-14-12-26(13-15-27)17-21-9-5-8-19-6-1-3-10-22(19)21/h1-11,16H,12-15,17-18H2,(H,28,29) |
| InChIK | HMDDNEYOGWFUOB-UHFFFAOYSA-N |
| TotalMolweight | 403.481 |
| Molweight | 403.481 |
| MonoisotopicMass | 403.189592 |
| CLogP | 0.4025 |
| CLogS | -4.055 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 331.36 |
| Relative PSA | 0.21116 |
| PolarSurfaceArea | 69.4 |
| Druglikeness | 3.5739 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate | 2 - 2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
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