(E)-3-anthracen-9-yl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
Formula:C28H23N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-anthracen-9-yl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-anthracen-9-yl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C28H23N3O |
| Smiles | N#C/C(/C(N(CC1)CCN1c1ccccc1)=O)=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C28H23N3O/c29-20-23(28(32)31-16-14-30(15-17-31)24-10-2-1-3-11-24)19-27-25-12-6-4-8-21(25)18-22-9-5-7-13-26(22)27/h1-13,18-19H,14-17H2 |
| InChIK | UHKUUDJLESCLRJ-UHFFFAOYSA-N |
| TotalMolweight | 417.511 |
| Molweight | 417.511 |
| MonoisotopicMass | 417.184112 |
| CLogP | 5.5085 |
| CLogS | -6.527 |
| H Acceptors | 4 |
| TotalSurfaceArea | 328.53 |
| Relative PSA | 0.10258 |
| PolarSurfaceArea | 47.34 |
| Druglikeness | 3.2001 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 4 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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