2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H20N6OCl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H20N6OCl2 |
| Smiles | Nc1c(C(NCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C26H20Cl2N6O/c27-18-11-10-17(14-19(18)28)15-31-34-24(29)22(26(35)30-13-12-16-6-2-1-3-7-16)23-25(34)33-21-9-5-4-8-20(21)32-23/h1-11,14-15H,12-13,29H2,(H,30,35) |
| InChIK | YOTPTUKKDCQKNF-UHFFFAOYSA-N |
| TotalMolweight | 503.392 |
| Molweight | 503.392 |
| MonoisotopicMass | 502.107563 |
| CLogP | 5.5139 |
| CLogS | -9.944 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 369.55 |
| Relative PSA | 0.21672 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 6.0264 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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