2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C24H23N6OBr
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C24H23N6OBr |
| Smiles | Nc1c(C(NC2CCCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C24H23BrN6O/c25-16-8-6-7-15(13-16)14-27-31-22(26)20(24(32)28-17-9-2-1-3-10-17)21-23(31)30-19-12-5-4-11-18(19)29-21/h4-8,11-14,17H,1-3,9-10,26H2,(H,28,32) |
| InChIK | IJXUWIYTJKDXQI-UHFFFAOYSA-N |
| TotalMolweight | 491.392 |
| Molweight | 491.392 |
| MonoisotopicMass | 490.11167 |
| CLogP | 4.7346 |
| CLogS | -9.445 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 337.86 |
| Relative PSA | 0.23705 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | -0.57032 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxamide
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