(3Z)-3-phenacylidene-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
Formula:C20H18N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-3-phenacylidene-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is a drug-like molecule.
| MolName | (3Z)-3-phenacylidene-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one |
| MolecularFormula | C20H18N2O2 |
| Smiles | O=C(/C=C1\NCC(c2c(CC3)cccc2)N3C1=O)c1ccccc1 |
| InChI | InChI=1S/C20H18N2O2/c23-19(15-7-2-1-3-8-15)12-17-20(24)22-11-10-14-6-4-5-9-16(14)18(22)13-21-17/h1-9,12,18,21H,10-11,13H2/t18-/m0/s1 |
| InChIK | NVBGHBKKCNCNGK-SFHVURJKSA-N |
| TotalMolweight | 318.375 |
| Molweight | 318.375 |
| MonoisotopicMass | 318.136828 |
| CLogP | 2.3071 |
| CLogS | -3.229 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 241.77 |
| Relative PSA | 0.16995 |
| PolarSurfaceArea | 49.41 |
| Druglikeness | 5.5495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (3Z)-3-phenacylidene-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one | 2 - (3Z)-3-phenacylidene-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
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