4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxychromen-2-one
Formula:C21H22N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxychromen-2-one is a drug-like molecule.
| MolName | 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxychromen-2-one |
| MolecularFormula | C21H22N2O4 |
| Smiles | Oc1ccc(C(CN2CCN(Cc3ccccc3)CC2)=CC(O2)=O)c2c1O |
| InChI | InChI=1S/C21H22N2O4/c24-18-7-6-17-16(12-19(25)27-21(17)20(18)26)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,24,26H,8-11,13-14H2 |
| InChIK | ZQONSSLYCOVARI-UHFFFAOYSA-N |
| TotalMolweight | 366.416 |
| Molweight | 366.416 |
| MonoisotopicMass | 366.157958 |
| CLogP | 1.6742 |
| CLogS | -1.522 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 274.34 |
| Relative PSA | 0.20537 |
| PolarSurfaceArea | 73.24 |
| Druglikeness | 3.8717 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxychromen-2-one | 2 - 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxychromen-2-one
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