N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
Formula:C25H23N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide |
| MolecularFormula | C25H23N3O3 |
| Smiles | O=C(c1ccc(CN(CC2)Cc3c2cccc3)cc1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C25H23N3O3/c29-25(27-26-14-19-7-10-23-24(13-19)31-17-30-23)21-8-5-18(6-9-21)15-28-12-11-20-3-1-2-4-22(20)16-28/h1-10,13-14H,11-12,15-17H2,(H,27,29) |
| InChIK | JBPSMJJCPPVMBO-UHFFFAOYSA-N |
| TotalMolweight | 413.476 |
| Molweight | 413.476 |
| MonoisotopicMass | 413.173942 |
| CLogP | 4.4498 |
| CLogS | -5.618 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 318.85 |
| Relative PSA | 0.1868 |
| PolarSurfaceArea | 63.16 |
| Druglikeness | 6.1344 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
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