(E)-3-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]-1-phenylprop-2-en-1-one
Formula:C27H27N3O
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-3-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]-1-phenylprop-2-en-1-one |
| MolecularFormula | C27H27N3O |
| Smiles | O=C(/C=C/c(cc1)ccc1-n1nncc1C1(CC(C2)C3)CC3CC2C1)c1ccccc1 |
| InChI | InChI=1S/C27H27N3O/c31-25(23-4-2-1-3-5-23)11-8-19-6-9-24(10-7-19)30-26(18-28-29-30)27-15-20-12-21(16-27)14-22(13-20)17-27/h1-11,18,20-22H,12-17H2 |
| InChIK | HHYQNODKBYJWIP-UHFFFAOYSA-N |
| TotalMolweight | 409.531 |
| Molweight | 409.531 |
| MonoisotopicMass | 409.215412 |
| CLogP | 4.3025 |
| CLogS | -6.296 |
| H Acceptors | 4 |
| TotalSurfaceArea | 313.72 |
| Relative PSA | 0.1334 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -1.8737 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 10 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]-1-phenylprop-2-en-1-one | 2 - (E)-3-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]-1-phenylprop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off