4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one
Formula:C21H22N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one is a drug-like molecule.
| MolName | 4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one |
| MolecularFormula | C21H22N2O3 |
| Smiles | Oc(cc1)cc(O2)c1C(CN1CCN(Cc3ccccc3)CC1)=CC2=O |
| InChI | InChI=1S/C21H22N2O3/c24-18-6-7-19-17(12-21(25)26-20(19)13-18)15-23-10-8-22(9-11-23)14-16-4-2-1-3-5-16/h1-7,12-13,24H,8-11,14-15H2 |
| InChIK | FDWKSHHETQDYNT-UHFFFAOYSA-N |
| TotalMolweight | 350.417 |
| Molweight | 350.417 |
| MonoisotopicMass | 350.163043 |
| CLogP | 2.0199 |
| CLogS | -1.818 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 267.99 |
| Relative PSA | 0.16135 |
| PolarSurfaceArea | 53.01 |
| Druglikeness | 3.8717 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one | 2 - 4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one
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