(2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
Formula:C26H28N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is a drug-like molecule.
| MolName | (2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one |
| MolecularFormula | C26H28N4O5 |
| Smiles | [O-][N+](c(cc1)cc(/C=C2/N(CC3)CCC3C2=O)c1N1CCN(Cc(cc2)cc3c2OCO3)CC1)=O |
| InChI | InChI=1S/C26H28N4O5/c31-26-19-5-7-28(8-6-19)23(26)15-20-14-21(30(32)33)2-3-22(20)29-11-9-27(10-12-29)16-18-1-4-24-25(13-18)35-17-34-24/h1-4,13-15,19H,5-12,16-17H2 |
| InChIK | FITSGRIHDZZLBY-UHFFFAOYSA-N |
| TotalMolweight | 476.531 |
| Molweight | 476.531 |
| MonoisotopicMass | 476.205971 |
| CLogP | 0.9386 |
| CLogS | -4.768 |
| H Acceptors | 9 |
| TotalSurfaceArea | 346.15 |
| Relative PSA | 0.2141 |
| PolarSurfaceArea | 91.07 |
| Druglikeness | 3.0869 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 17 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one | 2 - (2E)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
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