(5E)-5-(anthracen-9-ylmethylidene)-1-(oxolan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
Formula:C24H20N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(5E)-5-(anthracen-9-ylmethylidene)-1-(oxolan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-5-(anthracen-9-ylmethylidene)-1-(oxolan-2-ylmethyl)-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C24H20N2O4 |
| Smiles | O=C(/C(/C(N1CC2OCCC2)=O)=C\c2c(cccc3)c3cc3ccccc23)NC1=O |
| InChI | InChI=1S/C24H20N2O4/c27-22-21(23(28)26(24(29)25-22)14-17-8-5-11-30-17)13-20-18-9-3-1-6-15(18)12-16-7-2-4-10-19(16)20/h1-4,6-7,9-10,12-13,17H,5,8,11,14H2,(H,25,27,29)/t17-/m1/s1 |
| InChIK | IWPFFZLFKIIMGC-QGZVFWFLSA-N |
| TotalMolweight | 400.433 |
| Molweight | 400.433 |
| MonoisotopicMass | 400.142308 |
| CLogP | 3.3488 |
| CLogS | -5.939 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 292.72 |
| Relative PSA | 0.21908 |
| PolarSurfaceArea | 75.71 |
| Druglikeness | 4.2857 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon | racemate |
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1 - (5E)-5-(anthracen-9-ylmethylidene)-1-(oxolan-2-ylmethyl)-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-(anthracen-9-ylmethylidene)-1-(oxolan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
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