1,3-bis[2-hydroxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propoxy]quinazoline-2,4-dione
Formula:C40H50N6O6
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1,3-bis[2-hydroxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propoxy]quinazoline-2,4-dione is not a drug-like molecule.
| MolName | 1,3-bis[2-hydroxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propoxy]quinazoline-2,4-dione |
| MolecularFormula | C40H50N6O6 |
| Smiles | OC(CN1CCN(C/C=C/c2ccccc2)CC1)CON(c(cccc1)c1C(N1OCC(CN2CCN(C/C=C/c3ccccc3)CC2)O)=O)C1=O |
| InChI | InChI=1S/C40H50N6O6/c47-35(29-43-25-21-41(22-26-43)19-9-15-33-11-3-1-4-12-33)31-51-45-38-18-8-7-17-37(38)39(49)46(40(45)50)52-32-36(48)30-44-27-23-42(24-28-44)20-10-16-34-13-5-2-6-14-34/h1-18,35-36,47-48H,19-32H2 |
| InChIK | BMGWJORUJCZFHP-UHFFFAOYSA-N |
| TotalMolweight | 710.873 |
| Molweight | 710.873 |
| MonoisotopicMass | 710.379184 |
| CLogP | 2.9387 |
| CLogS | -3.181 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 552.92 |
| Relative PSA | 0.16925 |
| PolarSurfaceArea | 112.5 |
| Druglikeness | 8.1481 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63462 |
| Fragments | 1 |
| Non HAtoms | 52 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 2 |
| Rotatable Bond | 16 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 25 |
| Symmetricatoms | 8 |
| Amines | 4 |
| AlkylAmines | 4 |
| BasicNitrogens | 4 |
| StereoCon | unknown chirality |
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1 - 1,3-bis[2-hydroxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propoxy]quinazoline-2,4-dione | 2 - 1,3-bis[2-hydroxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propoxy]quinazoline-2,4-dione
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