3-[(Z)-[(E)-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
Formula:C21H23N5O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[(Z)-[(E)-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol is a drug-like molecule.
| MolName | 3-[(Z)-[(E)-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol |
| MolecularFormula | C21H23N5O |
| Smiles | Oc1cc(/C=N\N=C(\C(C2)(C3)CN4CN3CN2C4)/c2ccccc2)ccc1 |
| InChI | InChI=1S/C21H23N5O/c27-19-8-4-5-17(9-19)10-22-23-20(18-6-2-1-3-7-18)21-11-24-14-25(12-21)16-26(13-21)15-24/h1-10,27H,11-16H2 |
| InChIK | HLPOBPAAAWRLQO-UHFFFAOYSA-N |
| TotalMolweight | 361.448 |
| Molweight | 361.448 |
| MonoisotopicMass | 361.19026 |
| CLogP | 4.1956 |
| CLogS | -4.197 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 270.47 |
| Relative PSA | 0.17292 |
| PolarSurfaceArea | 54.67 |
| Druglikeness | 4.9488 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 3-[(Z)-[(E)-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol | 2 - 3-[(Z)-[(E)-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
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