4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
Formula:C22H21N3O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide is a drug-like molecule.
| MolName | 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide |
| MolecularFormula | C22H21N3O2 |
| Smiles | O=C(c1ccc(CN(CC2)Cc3c2cccc3)cc1)N/N=C\c1ccco1 |
| InChI | InChI=1S/C22H21N3O2/c26-22(24-23-14-21-6-3-13-27-21)19-9-7-17(8-10-19)15-25-12-11-18-4-1-2-5-20(18)16-25/h1-10,13-14H,11-12,15-16H2,(H,24,26) |
| InChIK | SPHVFCZCSAXCSQ-UHFFFAOYSA-N |
| TotalMolweight | 359.428 |
| Molweight | 359.428 |
| MonoisotopicMass | 359.163377 |
| CLogP | 3.5271 |
| CLogS | -4.589 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 288.28 |
| Relative PSA | 0.18617 |
| PolarSurfaceArea | 57.84 |
| Druglikeness | 6.0148 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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