(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-pyridin-3-ylmethanimine
Formula:C21H23N4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-pyridin-3-ylmethanimine is a drug-like molecule.
| MolName | (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-pyridin-3-ylmethanimine |
| MolecularFormula | C21H23N4 |
| Smiles | C(c1cccc2ccccc12)[NH+](CC1)CCN1/N=C\c1cccnc1 |
| InChI | InChI=1S/C21H22N4/c1-2-9-21-19(6-1)7-3-8-20(21)17-24-11-13-25(14-12-24)23-16-18-5-4-10-22-15-18/h1-10,15-16H,11-14,17H2/p+1 |
| InChIK | NYLAUQJTBURUOI-UHFFFAOYSA-O |
| TotalMolweight | 331.442 |
| Molweight | 331.442 |
| MonoisotopicMass | 331.192271 |
| CLogP | 1.1028 |
| CLogS | -3.467 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 281.08 |
| Relative PSA | 0.15519 |
| PolarSurfaceArea | 32.93 |
| Druglikeness | 3.8498 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-pyridin-3-ylmethanimine | 2 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-pyridin-3-ylmethanimine
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