(E)-1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
Formula:C22H21N7O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one |
| MolecularFormula | C22H21N7O4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N(CC2)CCC2c2nccn2Cn2nnc3c2cccc3)=O)o1)=O |
| InChI | InChI=1S/C22H21N7O4/c30-20(7-5-17-6-8-21(33-17)29(31)32)26-12-9-16(10-13-26)22-23-11-14-27(22)15-28-19-4-2-1-3-18(19)24-25-28/h1-8,11,14,16H,9-10,12-13,15H2 |
| InChIK | IUNRZHLELAMOBY-UHFFFAOYSA-N |
| TotalMolweight | 447.454 |
| Molweight | 447.454 |
| MonoisotopicMass | 447.165503 |
| CLogP | 2.671 |
| CLogS | -3.925 |
| H Acceptors | 11 |
| TotalSurfaceArea | 337.77 |
| Relative PSA | 0.31906 |
| PolarSurfaceArea | 127.8 |
| Druglikeness | -4.0507 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one | 2 - (E)-1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
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