2-[(E)-2-cyano-3-morpholin-4-yl-1-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-enyl]sulfanyl-N-naphthalen-2-ylacetamide
Formula:C27H33N5O4S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-cyano-3-morpholin-4-yl-1-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-enyl]sulfanyl-N-naphthalen-2-ylacetamide is not a drug-like molecule.
| MolName | 2-[(E)-2-cyano-3-morpholin-4-yl-1-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-enyl]sulfanyl-N-naphthalen-2-ylacetamide |
| MolecularFormula | C27H33N5O4S |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C(/NCCCN1CCOCC1)\SCC(Nc1cc2ccccc2cc1)=O |
| InChI | InChI=1S/C27H33N5O4S/c28-19-24(27(34)32-12-16-36-17-13-32)26(29-8-3-9-31-10-14-35-15-11-31)37-20-25(33)30-23-7-6-21-4-1-2-5-22(21)18-23/h1-2,4-7,18,29H,3,8-17,20H2,(H,30,33) |
| InChIK | JUQMBPKFPXAVMP-UHFFFAOYSA-N |
| TotalMolweight | 523.656 |
| Molweight | 523.656 |
| MonoisotopicMass | 523.225325 |
| CLogP | 2.1512 |
| CLogS | -3.71 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 407.12 |
| Relative PSA | 0.26319 |
| PolarSurfaceArea | 132.23 |
| Druglikeness | 1.2585 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 16 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-cyano-3-morpholin-4-yl-1-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-enyl]sulfanyl-N-naphthalen-2-ylacetamide | 2 - 2-[(E)-2-cyano-3-morpholin-4-yl-1-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-enyl]sulfanyl-N-naphthalen-2-ylacetamide
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