2-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C28H28N7OCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C28H28N7OCl |
| Smiles | Clc1ccc(COc2ccc(/C=N\Nc3nc(N4CCCCC4)nc(Nc4ccccc4)n3)cc2)cc1 |
| InChI | InChI=1S/C28H28ClN7O/c29-23-13-9-22(10-14-23)20-37-25-15-11-21(12-16-25)19-30-35-27-32-26(31-24-7-3-1-4-8-24)33-28(34-27)36-17-5-2-6-18-36/h1,3-4,7-16,19H,2,5-6,17-18,20H2,(H2,31,32,33,34,35) |
| InChIK | PPGMBRPJNLHIKW-UHFFFAOYSA-N |
| TotalMolweight | 514.031 |
| Molweight | 514.031 |
| MonoisotopicMass | 513.204385 |
| CLogP | 8.58 |
| CLogS | -7.982 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 401.28 |
| Relative PSA | 0.20158 |
| PolarSurfaceArea | 87.56 |
| Druglikeness | 2.375 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.59459 |
| 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 | 7 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 2-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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