[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
Formula:C27H25N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C27H25N7O3 |
| Smiles | O=C(c1ccccc1)Oc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(Nc3ccccc3)n2)cc1 |
| InChI | InChI=1S/C27H25N7O3/c35-24(21-7-3-1-4-8-21)37-23-13-11-20(12-14-23)19-28-33-26-30-25(29-22-9-5-2-6-10-22)31-27(32-26)34-15-17-36-18-16-34/h1-14,19H,15-18H2,(H2,29,30,31,32,33) |
| InChIK | KWDFNECQMGNMIR-UHFFFAOYSA-N |
| TotalMolweight | 495.542 |
| Molweight | 495.542 |
| MonoisotopicMass | 495.201888 |
| CLogP | 6.8924 |
| CLogS | -6.486 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 386.09 |
| Relative PSA | 0.26919 |
| PolarSurfaceArea | 113.86 |
| Druglikeness | 3.1754 |
| 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 | 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-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate | 2 - [4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
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