2-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C28H28N8O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-[4-[(4-nitrophenyl)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-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C28H28N8O3 |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=N\Nc3nc(N4CCCCC4)nc(Nc4ccccc4)n3)cc2)cc1)=O |
| InChI | InChI=1S/C28H28N8O3/c37-36(38)24-13-9-22(10-14-24)20-39-25-15-11-21(12-16-25)19-29-34-27-31-26(30-23-7-3-1-4-8-23)32-28(33-27)35-17-5-2-6-18-35/h1,3-4,7-16,19H,2,5-6,17-18,20H2,(H2,30,31,32,33,34) |
| InChIK | MQQPSSVVHZNFHT-UHFFFAOYSA-N |
| TotalMolweight | 524.583 |
| Molweight | 524.583 |
| MonoisotopicMass | 524.228437 |
| CLogP | 6.5412 |
| CLogS | -7.706 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 409.53 |
| Relative PSA | 0.2718 |
| PolarSurfaceArea | 133.38 |
| Druglikeness | -2.7942 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58974 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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