3-hydroxy-2-phenyl-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
Formula:C22H17N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-hydroxy-2-phenyl-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one is a drug-like molecule.
| MolName | 3-hydroxy-2-phenyl-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one |
| MolecularFormula | C22H17N3O2 |
| Smiles | OC(N1c2ccccc2)=C(/C=N/Cc2ncccc2)c(cccc2)c2C1=O |
| InChI | InChI=1S/C22H17N3O2/c26-21-19-12-5-4-11-18(19)20(15-23-14-16-8-6-7-13-24-16)22(27)25(21)17-9-2-1-3-10-17/h1-13,15,27H,14H2 |
| InChIK | IPLDEYAINWHKIM-UHFFFAOYSA-N |
| TotalMolweight | 355.396 |
| Molweight | 355.396 |
| MonoisotopicMass | 355.132077 |
| CLogP | 2.6149 |
| CLogS | -5.076 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 273.88 |
| Relative PSA | 0.19048 |
| PolarSurfaceArea | 65.79 |
| Druglikeness | 3.4989 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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