(4E)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C22H22N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H22N3O4Br |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)ccc1Br)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H22BrN3O4/c23-17-3-1-15(2-4-17)19-18(20(27)16-5-7-24-8-6-16)21(28)22(29)26(19)10-9-25-11-13-30-14-12-25/h1-8,19,27H,9-14H2/t19-/m1/s1 |
| InChIK | DDGJHGYNVWLTBA-LJQANCHMSA-N |
| TotalMolweight | 472.338 |
| Molweight | 472.338 |
| MonoisotopicMass | 471.079368 |
| CLogP | 1.3322 |
| CLogS | -1.677 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.84 |
| Relative PSA | 0.21428 |
| PolarSurfaceArea | 82.97 |
| Druglikeness | -1.0186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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