4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
Formula:C30H32N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide |
| MolecularFormula | C30H32N4O4 |
| Smiles | O=C(COc1ccc(/C=N\NC(c2ccc(CN(CC3)Cc4c3cccc4)cc2)=O)cc1)N1CCOCC1 |
| InChI | InChI=1S/C30H32N4O4/c35-29(34-15-17-37-18-16-34)22-38-28-11-7-23(8-12-28)19-31-32-30(36)26-9-5-24(6-10-26)20-33-14-13-25-3-1-2-4-27(25)21-33/h1-12,19H,13-18,20-22H2,(H,32,36) |
| InChIK | FNJXWEXMINPKNL-UHFFFAOYSA-N |
| TotalMolweight | 512.608 |
| Molweight | 512.608 |
| MonoisotopicMass | 512.242356 |
| CLogP | 3.5876 |
| CLogS | -4.397 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 401.94 |
| Relative PSA | 0.18946 |
| PolarSurfaceArea | 83.47 |
| Druglikeness | 6.1643 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide | 2 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
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