N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
Formula:C27H32N8O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine |
| MolecularFormula | C27H32N8O3 |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1)=O |
| InChI | InChI=1S/C27H32N8O3/c36-35(37)23-11-7-22(8-12-23)20-38-24-13-9-21(10-14-24)19-28-32-25-29-26(33-15-3-1-4-16-33)31-27(30-25)34-17-5-2-6-18-34/h7-14,19H,1-6,15-18,20H2,(H,29,30,31,32) |
| InChIK | YPHQFEJTZYRKIU-UHFFFAOYSA-N |
| TotalMolweight | 516.604 |
| Molweight | 516.604 |
| MonoisotopicMass | 516.259737 |
| CLogP | 5.8438 |
| CLogS | -7.12 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 403.91 |
| Relative PSA | 0.256 |
| PolarSurfaceArea | 124.59 |
| Druglikeness | -2.9288 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 14 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine | 2 - N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
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