(E)-4-[(2,6-dimorpholin-4-ylpyridin-3-yl)amino]-4-oxobut-2-enoic acid
Formula:C17H22N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(2,6-dimorpholin-4-ylpyridin-3-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(2,6-dimorpholin-4-ylpyridin-3-yl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C17H22N4O5 |
| Smiles | OC(/C=C/C(Nc(cc1)c(N2CCOCC2)nc1N1CCOCC1)=O)=O |
| InChI | InChI=1S/C17H22N4O5/c22-15(3-4-16(23)24)18-13-1-2-14(20-5-9-25-10-6-20)19-17(13)21-7-11-26-12-8-21/h1-4H,5-12H2,(H,18,22)(H,23,24) |
| InChIK | DWSNGRJYFBPVHN-UHFFFAOYSA-N |
| TotalMolweight | 362.385 |
| Molweight | 362.385 |
| MonoisotopicMass | 362.159021 |
| CLogP | -0.3869 |
| CLogS | -2.206 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 275.51 |
| Relative PSA | 0.32198 |
| PolarSurfaceArea | 104.23 |
| Druglikeness | 2.2087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[(2,6-dimorpholin-4-ylpyridin-3-yl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(2,6-dimorpholin-4-ylpyridin-3-yl)amino]-4-oxobut-2-enoic acid
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