4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
Formula:C31H29N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide |
| MolecularFormula | C31H29N3O2 |
| Smiles | O=C(c1ccc(CN(CC2)Cc3c2cccc3)cc1)N/N=C\c(cccc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C31H29N3O2/c35-31(33-32-20-28-11-6-7-13-30(28)36-23-25-8-2-1-3-9-25)27-16-14-24(15-17-27)21-34-19-18-26-10-4-5-12-29(26)22-34/h1-17,20H,18-19,21-23H2,(H,33,35) |
| InChIK | KBZVIEJFXYVJOR-UHFFFAOYSA-N |
| TotalMolweight | 475.59 |
| Molweight | 475.59 |
| MonoisotopicMass | 475.225977 |
| CLogP | 5.6865 |
| CLogS | -6.248 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 382.11 |
| Relative PSA | 0.1297 |
| PolarSurfaceArea | 53.93 |
| Druglikeness | 5.9442 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63889 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide | 2 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
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