2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C27H23N6OCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C27H23N6OCl |
| Smiles | Nc1c(C(NCCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C27H23ClN6O/c28-20-12-6-10-19(16-20)17-31-34-25(29)23(24-26(34)33-22-14-5-4-13-21(22)32-24)27(35)30-15-7-11-18-8-2-1-3-9-18/h1-6,8-10,12-14,16-17H,7,11,15,29H2,(H,30,35) |
| InChIK | YCILIQYKLJUAQN-UHFFFAOYSA-N |
| TotalMolweight | 482.974 |
| Molweight | 482.974 |
| MonoisotopicMass | 482.162186 |
| CLogP | 5.3623 |
| CLogS | -9.478 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 367.89 |
| Relative PSA | 0.2177 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 3.7145 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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