6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine
Formula:C24H17N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine is not a drug-like molecule.
| MolName | 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine |
| MolecularFormula | C24H17N4O4Br |
| Smiles | [O-][N+](c1c(/C=N\Nc2cc(-c3ccccc3)c(cc(cc3)Br)c3n2)cc2OCCOc2c1)=O |
| InChI | InChI=1S/C24H17BrN4O4/c25-17-6-7-20-19(11-17)18(15-4-2-1-3-5-15)12-24(27-20)28-26-14-16-10-22-23(33-9-8-32-22)13-21(16)29(30)31/h1-7,10-14H,8-9H2,(H,27,28) |
| InChIK | MZRNGLOOFBTDOW-UHFFFAOYSA-N |
| TotalMolweight | 505.327 |
| Molweight | 505.327 |
| MonoisotopicMass | 504.043317 |
| CLogP | 6.7795 |
| CLogS | -7.942 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 338.68 |
| Relative PSA | 0.24908 |
| PolarSurfaceArea | 101.56 |
| Druglikeness | -12.25 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine | 2 - 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off