N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyclopropylquinoline-4-carboxamide
Formula:C21H17N3O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyclopropylquinoline-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyclopropylquinoline-4-carboxamide |
| MolecularFormula | C21H17N3O3 |
| Smiles | O=C(c1cc(C2CC2)nc2ccccc12)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H17N3O3/c25-21(24-22-11-13-5-8-19-20(9-13)27-12-26-19)16-10-18(14-6-7-14)23-17-4-2-1-3-15(16)17/h1-5,8-11,14H,6-7,12H2,(H,24,25) |
| InChIK | CVFJKNRPSYKSEG-UHFFFAOYSA-N |
| TotalMolweight | 359.384 |
| Molweight | 359.384 |
| MonoisotopicMass | 359.126992 |
| CLogP | 4.7938 |
| CLogS | -6.119 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 267.13 |
| Relative PSA | 0.25074 |
| PolarSurfaceArea | 72.81 |
| Druglikeness | 4.9261 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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]-2-cyclopropylquinoline-4-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyclopropylquinoline-4-carboxamide
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