(E)-2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
Formula:C25H27N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide |
| MolecularFormula | C25H27N3O4 |
| Smiles | N#C/C(/C(NCCc1ccccc1)=O)=C\c(cc1)ccc1OCC(NCC1OCCC1)=O |
| InChI | InChI=1S/C25H27N3O4/c26-16-21(25(30)27-13-12-19-5-2-1-3-6-19)15-20-8-10-22(11-9-20)32-18-24(29)28-17-23-7-4-14-31-23/h1-3,5-6,8-11,15,23H,4,7,12-14,17-18H2,(H,27,30)(H,28,29)/t23-/m1/s1 |
| InChIK | JWQMIVAVFNVQHP-HSZRJFAPSA-N |
| TotalMolweight | 433.506 |
| Molweight | 433.506 |
| MonoisotopicMass | 433.200157 |
| CLogP | 2.4413 |
| CLogS | -4.168 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 353.18 |
| Relative PSA | 0.23376 |
| PolarSurfaceArea | 100.45 |
| Druglikeness | -2.2084 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon | racemate |
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1 - (E)-2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
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