N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]quinolin-2-amine
Formula:C27H21N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]quinolin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]quinolin-2-amine |
| MolecularFormula | C27H21N5O2 |
| Smiles | C1Oc(ccc(-c(c(/C=N\Nc2nc3ccccc3cc2)c2)nn2-c2ccccc2)c2)c2OC1 |
| InChI | InChI=1S/C27H21N5O2/c1-2-7-22(8-3-1)32-18-21(17-28-30-26-13-11-19-6-4-5-9-23(19)29-26)27(31-32)20-10-12-24-25(16-20)34-15-14-33-24/h1-13,16-18H,14-15H2,(H,29,30) |
| InChIK | KDBIWDAQOAZFGK-UHFFFAOYSA-N |
| TotalMolweight | 447.497 |
| Molweight | 447.497 |
| MonoisotopicMass | 447.169525 |
| CLogP | 6.4061 |
| CLogS | -6.075 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 344.1 |
| Relative PSA | 0.2086 |
| PolarSurfaceArea | 73.56 |
| Druglikeness | -3.3594 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]quinolin-2-amine | 2 - N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]quinolin-2-amine
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