(2E,4E)-2-cyano-N-(2-morpholin-4-ylethyl)-5-phenylpenta-2,4-dienamide
Formula:C18H21N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,4E)-2-cyano-N-(2-morpholin-4-ylethyl)-5-phenylpenta-2,4-dienamide is a drug-like molecule.
| MolName | (2E,4E)-2-cyano-N-(2-morpholin-4-ylethyl)-5-phenylpenta-2,4-dienamide |
| MolecularFormula | C18H21N3O2 |
| Smiles | N#C/C(/C(NCCN1CCOCC1)=O)=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C18H21N3O2/c19-15-17(8-4-7-16-5-2-1-3-6-16)18(22)20-9-10-21-11-13-23-14-12-21/h1-8H,9-14H2,(H,20,22) |
| InChIK | NIIAIYUMEWFTTM-UHFFFAOYSA-N |
| TotalMolweight | 311.384 |
| Molweight | 311.384 |
| MonoisotopicMass | 311.163377 |
| CLogP | 1.605 |
| CLogS | -2.065 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 264.75 |
| Relative PSA | 0.19494 |
| PolarSurfaceArea | 65.36 |
| Druglikeness | 0.78909 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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