3-[(Z)-[(E)-[(4-chlorophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
Formula:C21H22N5OCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[(Z)-[(E)-[(4-chlorophenyl)-(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)-[(4-chlorophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol |
| MolecularFormula | C21H22N5OCl |
| Smiles | Oc1cccc(/C=N\N=C(\C(C2)(C3)CN4CN3CN2C4)/c(cc2)ccc2Cl)c1 |
| InChI | InChI=1S/C21H22ClN5O/c22-18-6-4-17(5-7-18)20(24-23-9-16-2-1-3-19(28)8-16)21-10-25-13-26(11-21)15-27(12-21)14-25/h1-9,28H,10-15H2 |
| InChIK | YBNNPWHKAHFSQF-UHFFFAOYSA-N |
| TotalMolweight | 395.893 |
| Molweight | 395.893 |
| MonoisotopicMass | 395.151287 |
| CLogP | 4.8016 |
| CLogS | -4.933 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 285.89 |
| Relative PSA | 0.16359 |
| PolarSurfaceArea | 54.67 |
| Druglikeness | 4.9406 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)-[(4-chlorophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol | 2 - 3-[(Z)-[(E)-[(4-chlorophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
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