(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
Formula:C22H24N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate is a drug-like molecule.
| MolName | (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate |
| MolecularFormula | C22H24N4O4 |
| Smiles | [O-]/C(/c1ccncc1)=C(\C(c1ccncc1)N(CCC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H24N4O4/c27-20(17-4-8-24-9-5-17)18-19(16-2-6-23-7-3-16)26(22(29)21(18)28)11-1-10-25-12-14-30-15-13-25/h2-9,19,27H,1,10-15H2/t19-/m0/s1 |
| InChIK | WQLHOAPXKMNDIP-IBGZPJMESA-N |
| TotalMolweight | 408.457 |
| Molweight | 408.457 |
| MonoisotopicMass | 408.179756 |
| CLogP | -4.1252 |
| CLogS | -0.318 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 322.95 |
| Relative PSA | 0.28933 |
| PolarSurfaceArea | 99.89 |
| Druglikeness | -1.3958 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate | 2 - (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
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