2-amino-N-(3-phenylpropyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H22N6OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-(3-phenylpropyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-(3-phenylpropyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H22N6OS |
| Smiles | Nc1c(C(NCCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cccs1 |
| InChI | InChI=1S/C25H22N6OS/c26-23-21(25(32)27-14-6-10-17-8-2-1-3-9-17)22-24(30-20-13-5-4-12-19(20)29-22)31(23)28-16-18-11-7-15-33-18/h1-5,7-9,11-13,15-16H,6,10,14,26H2,(H,27,32) |
| InChIK | NHRMGEUANQKEDA-UHFFFAOYSA-N |
| TotalMolweight | 454.557 |
| Molweight | 454.557 |
| MonoisotopicMass | 454.157579 |
| CLogP | 4.6229 |
| CLogS | -8.752 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 348.41 |
| Relative PSA | 0.28831 |
| PolarSurfaceArea | 126.43 |
| Druglikeness | 5.0519 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-(3-phenylpropyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-(3-phenylpropyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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