[4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Formula:C28H26N7O2Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C28H26N7O2Cl |
| Smiles | O=C(c(cc1)ccc1Cl)Oc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)cc1 |
| InChI | InChI=1S/C28H26ClN7O2/c29-22-13-11-21(12-14-22)25(37)38-24-15-9-20(10-16-24)19-30-35-27-32-26(31-23-7-3-1-4-8-23)33-28(34-27)36-17-5-2-6-18-36/h1,3-4,7-16,19H,2,5-6,17-18H2,(H2,31,32,33,34,35) |
| InChIK | KKMLLUQKJBHMMX-UHFFFAOYSA-N |
| TotalMolweight | 528.014 |
| Molweight | 528.014 |
| MonoisotopicMass | 527.18365 |
| CLogP | 8.6624 |
| CLogS | -8.111 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 405.27 |
| Relative PSA | 0.23177 |
| PolarSurfaceArea | 104.63 |
| Druglikeness | 2.3562 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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] 4-chlorobenzoate | 2 - [4-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
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