N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-bromo-2-cyclopropylquinoline-4-carboxamide
Formula:C21H16N3O3Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-bromo-2-cyclopropylquinoline-4-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-bromo-2-cyclopropylquinoline-4-carboxamide |
| MolecularFormula | C21H16N3O3Br |
| Smiles | O=C(c1c(cc(cc2)Br)c2nc(C2CC2)c1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H16BrN3O3/c22-14-4-5-17-15(8-14)16(9-18(24-17)13-2-3-13)21(26)25-23-10-12-1-6-19-20(7-12)28-11-27-19/h1,4-10,13H,2-3,11H2,(H,25,26) |
| InChIK | DWPOBFBRINZOGE-UHFFFAOYSA-N |
| TotalMolweight | 438.28 |
| Molweight | 438.28 |
| MonoisotopicMass | 437.037503 |
| CLogP | 5.519 |
| CLogS | -6.953 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 285.76 |
| Relative PSA | 0.23439 |
| PolarSurfaceArea | 72.81 |
| Druglikeness | 3.1361 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-bromo-2-cyclopropylquinoline-4-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-bromo-2-cyclopropylquinoline-4-carboxamide
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