[4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
Formula:C28H27N7O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C28H27N7O2 |
| Smiles | O=C(c1ccccc1)Oc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)cc1 |
| InChI | InChI=1S/C28H27N7O2/c36-25(22-10-4-1-5-11-22)37-24-16-14-21(15-17-24)20-29-34-27-31-26(30-23-12-6-2-7-13-23)32-28(33-27)35-18-8-3-9-19-35/h1-2,4-7,10-17,20H,3,8-9,18-19H2,(H2,30,31,32,33,34) |
| InChIK | VKMVCXRQIKBCKZ-UHFFFAOYSA-N |
| TotalMolweight | 493.569 |
| Molweight | 493.569 |
| MonoisotopicMass | 493.222623 |
| CLogP | 8.0564 |
| CLogS | -7.375 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 389.85 |
| Relative PSA | 0.24094 |
| PolarSurfaceArea | 104.63 |
| Druglikeness | 2.3214 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 8 |
| 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]phenyl] benzoate | 2 - [4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
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