4,6-dimorpholin-4-yl-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine
Formula:C25H28N8O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4,6-dimorpholin-4-yl-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | 4,6-dimorpholin-4-yl-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine |
| MolecularFormula | C25H28N8O5 |
| Smiles | [O-][N+](c1ccc(COc2cc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2)cc1)=O |
| InChI | InChI=1S/C25H28N8O5/c34-33(35)21-6-4-19(5-7-21)18-38-22-3-1-2-20(16-22)17-26-30-23-27-24(31-8-12-36-13-9-31)29-25(28-23)32-10-14-37-15-11-32/h1-7,16-17H,8-15,18H2,(H,27,28,29,30) |
| InChIK | CBSGAXFHNBQDOM-UHFFFAOYSA-N |
| TotalMolweight | 520.548 |
| Molweight | 520.548 |
| MonoisotopicMass | 520.218267 |
| CLogP | 3.5158 |
| CLogS | -5.342 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 396.39 |
| Relative PSA | 0.31131 |
| PolarSurfaceArea | 143.05 |
| Druglikeness | -1.8712 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4,6-dimorpholin-4-yl-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine | 2 - 4,6-dimorpholin-4-yl-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3,5-triazin-2-amine
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