2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate
Formula:C23H23N3O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate |
| MolecularFormula | C23H23N3O2 |
| Smiles | [O-]C(c1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O |
| InChI | InChI=1S/C23H23N3O2/c27-23(28)22-11-4-2-7-19(22)16-24-26-14-12-25(13-15-26)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2,(H,27,28) |
| InChIK | IBELJAOVPGEQFY-UHFFFAOYSA-N |
| TotalMolweight | 373.455 |
| Molweight | 373.455 |
| MonoisotopicMass | 373.179027 |
| CLogP | 0.8276 |
| CLogS | -4.275 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 307.6 |
| Relative PSA | 0.19496 |
| PolarSurfaceArea | 60.17 |
| Druglikeness | 3.7208 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate | 2 - 2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off