N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
Formula:C26H24N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is a drug-like molecule.
| MolName | N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide |
| MolecularFormula | C26H24N4O2 |
| Smiles | N#CCOc1ccc(/C=N\NC(c2ccc(CN(CC3)Cc4c3cccc4)cc2)=O)cc1 |
| InChI | InChI=1S/C26H24N4O2/c27-14-16-32-25-11-7-20(8-12-25)17-28-29-26(31)23-9-5-21(6-10-23)18-30-15-13-22-3-1-2-4-24(22)19-30/h1-12,17H,13,15-16,18-19H2,(H,29,31) |
| InChIK | NDTJEPOVRRFKRJ-UHFFFAOYSA-N |
| TotalMolweight | 424.503 |
| Molweight | 424.503 |
| MonoisotopicMass | 424.189926 |
| CLogP | 3.9203 |
| CLogS | -5.373 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 344.06 |
| Relative PSA | 0.18346 |
| PolarSurfaceArea | 77.72 |
| Druglikeness | 1.6642 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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