4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile
Formula:C22H22N8
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile is not a drug-like molecule.
| MolName | 4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile |
| MolecularFormula | C22H22N8 |
| Smiles | N#Cc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)cc1 |
| InChI | InChI=1S/C22H22N8/c23-15-17-9-11-18(12-10-17)16-24-29-21-26-20(25-19-7-3-1-4-8-19)27-22(28-21)30-13-5-2-6-14-30/h1,3-4,7-12,16H,2,5-6,13-14H2,(H2,25,26,27,28,29) |
| InChIK | BARPYHZJXWGZHI-UHFFFAOYSA-N |
| TotalMolweight | 398.473 |
| Molweight | 398.473 |
| MonoisotopicMass | 398.196742 |
| CLogP | 6.4615 |
| CLogS | -6.678 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 324.05 |
| Relative PSA | 0.26061 |
| PolarSurfaceArea | 102.12 |
| Druglikeness | -1.3122 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile | 2 - 4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile
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