2-amino-1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C27H22N6O2F2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C27H22N6O2F2 |
| Smiles | Nc1c(C(NCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c(cccc1)c1OC(F)F |
| InChI | InChI=1S/C27H22F2N6O2/c28-27(29)37-21-13-7-4-10-18(21)16-32-35-24(30)22(26(36)31-15-14-17-8-2-1-3-9-17)23-25(35)34-20-12-6-5-11-19(20)33-23/h1-13,16,27H,14-15,30H2,(H,31,36) |
| InChIK | MEBFVQYSBTWHKP-UHFFFAOYSA-N |
| TotalMolweight | 500.508 |
| Molweight | 500.508 |
| MonoisotopicMass | 500.17723 |
| CLogP | 4.4713 |
| CLogS | -9.094 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 373.91 |
| Relative PSA | 0.24094 |
| PolarSurfaceArea | 107.42 |
| Druglikeness | 3.1201 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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