(E)-3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
Formula:C17H17N4OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one |
| MolecularFormula | C17H17N4OCl |
| Smiles | O=C(/C=C/c1cccc(Cl)c1)N(CC1)CCN1c1ncccn1 |
| InChI | InChI=1S/C17H17ClN4O/c18-15-4-1-3-14(13-15)5-6-16(23)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h1-8,13H,9-12H2 |
| InChIK | LTOIFZCCNDRBFI-UHFFFAOYSA-N |
| TotalMolweight | 328.802 |
| Molweight | 328.802 |
| MonoisotopicMass | 328.109088 |
| CLogP | 2.68 |
| CLogS | -3.046 |
| H Acceptors | 5 |
| TotalSurfaceArea | 252.35 |
| Relative PSA | 0.16675 |
| PolarSurfaceArea | 49.33 |
| Druglikeness | 5.51 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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