(E)-2-cyano-3-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C27H23N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C27H23N3O3 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c(c1ccccc1cc1)c1OCc(cccc1)c1C#N |
| InChI | InChI=1S/C27H23N3O3/c28-15-20-7-1-2-8-21(20)18-33-26-12-11-19-6-3-4-10-24(19)25(26)14-22(16-29)27(31)30-17-23-9-5-13-32-23/h1-4,6-8,10-12,14,23H,5,9,13,17-18H2,(H,30,31)/t23-/m1/s1 |
| InChIK | PKDZFVHFLOQGHQ-HSZRJFAPSA-N |
| TotalMolweight | 437.498 |
| Molweight | 437.498 |
| MonoisotopicMass | 437.173942 |
| CLogP | 3.9575 |
| CLogS | -6.668 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 352.76 |
| Relative PSA | 0.20303 |
| PolarSurfaceArea | 95.14 |
| Druglikeness | -2.5778 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-2-cyano-3-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-2-cyano-3-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
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