(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(furan-2-ylmethyl)prop-2-enamide
Formula:C30H24N4O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(furan-2-ylmethyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(furan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C30H24N4O2 |
| Smiles | N#C/C(/C(NCc1ccco1)=O)=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C30H24N4O2/c31-20-25(30(35)32-21-27-12-7-17-36-27)18-22-13-15-26(16-14-22)34-29(24-10-5-2-6-11-24)19-28(33-34)23-8-3-1-4-9-23/h1-18,29H,19,21H2,(H,32,35)/t29-/m0/s1 |
| InChIK | QSRPHMJOAUIOQQ-LJAQVGFWSA-N |
| TotalMolweight | 472.547 |
| Molweight | 472.547 |
| MonoisotopicMass | 472.189926 |
| CLogP | 5.3488 |
| CLogS | -6.201 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 377.65 |
| Relative PSA | 0.17802 |
| PolarSurfaceArea | 81.63 |
| Druglikeness | 0.64064 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(furan-2-ylmethyl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(furan-2-ylmethyl)prop-2-enamide
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