4-N-phenyl-2-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C28H29N7O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-N-phenyl-2-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 4-N-phenyl-2-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C28H29N7O |
| Smiles | C(c1ccccc1)Oc1cc(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)ccc1 |
| InChI | InChI=1S/C28H29N7O/c1-4-11-22(12-5-1)21-36-25-16-10-13-23(19-25)20-29-34-27-31-26(30-24-14-6-2-7-15-24)32-28(33-27)35-17-8-3-9-18-35/h1-2,4-7,10-16,19-20H,3,8-9,17-18,21H2,(H2,30,31,32,33,34) |
| InChIK | DMTMJHSETZRHBC-UHFFFAOYSA-N |
| TotalMolweight | 479.586 |
| Molweight | 479.586 |
| MonoisotopicMass | 479.243358 |
| CLogP | 7.974 |
| CLogS | -7.246 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 385.86 |
| Relative PSA | 0.20964 |
| PolarSurfaceArea | 87.56 |
| Druglikeness | 2.3601 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 4-N-phenyl-2-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 4-N-phenyl-2-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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