(E)-1-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
Formula:C26H26N6O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one |
| MolecularFormula | C26H26N6O4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N(CC2)CCC2c2nccn2Cc2nccn2Cc2ccccc2)=O)o1)=O |
| InChI | InChI=1S/C26H26N6O4/c33-24(8-6-22-7-9-25(36-22)32(34)35)29-14-10-21(11-15-29)26-28-13-17-31(26)19-23-27-12-16-30(23)18-20-4-2-1-3-5-20/h1-9,12-13,16-17,21H,10-11,14-15,18-19H2 |
| InChIK | IPVQOYHZVADQQS-UHFFFAOYSA-N |
| TotalMolweight | 486.53 |
| Molweight | 486.53 |
| MonoisotopicMass | 486.201554 |
| CLogP | 1.9292 |
| CLogS | -1.589 |
| H Acceptors | 10 |
| TotalSurfaceArea | 377.93 |
| Relative PSA | 0.25613 |
| PolarSurfaceArea | 114.91 |
| Druglikeness | -0.37321 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one | 2 - (E)-1-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off