2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzoic acid
Formula:C21H27N7O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C21H27N7O2 |
| Smiles | OC(c1c(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1)=O |
| InChI | InChI=1S/C21H27N7O2/c29-18(30)17-10-4-3-9-16(17)15-22-26-19-23-20(27-11-5-1-6-12-27)25-21(24-19)28-13-7-2-8-14-28/h3-4,9-10,15H,1-2,5-8,11-14H2,(H,29,30)(H,23,24,25,26) |
| InChIK | VTZDXOVZMQPFAB-UHFFFAOYSA-N |
| TotalMolweight | 409.492 |
| Molweight | 409.492 |
| MonoisotopicMass | 409.222623 |
| CLogP | 4.9024 |
| CLogS | -5.332 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 320.82 |
| Relative PSA | 0.27779 |
| PolarSurfaceArea | 106.84 |
| Druglikeness | 2.375 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzoic acid
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