3-(1H-imidazol-5-yl)-2-[[4-[(4Z)-5-oxo-2-phenyl-4-(pyridin-2-ylmethylidene)imidazol-1-yl]benzoyl]amino]propanoic acid
Formula:C28H22N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(1H-imidazol-5-yl)-2-[[4-[(4Z)-5-oxo-2-phenyl-4-(pyridin-2-ylmethylidene)imidazol-1-yl]benzoyl]amino]propanoic acid is not a drug-like molecule.
| MolName | 3-(1H-imidazol-5-yl)-2-[[4-[(4Z)-5-oxo-2-phenyl-4-(pyridin-2-ylmethylidene)imidazol-1-yl]benzoyl]amino]propanoic acid |
| MolecularFormula | C28H22N6O4 |
| Smiles | OC(C(Cc1cnc[nH]1)NC(c(cc1)ccc1N(C1=O)C(c2ccccc2)=N/C1=C\c1ncccc1)=O)=O |
| InChI | InChI=1S/C28H22N6O4/c35-26(33-24(28(37)38)15-21-16-29-17-31-21)19-9-11-22(12-10-19)34-25(18-6-2-1-3-7-18)32-23(27(34)36)14-20-8-4-5-13-30-20/h1-14,16-17,24H,15H2,(H,29,31)(H,33,35)(H,37,38)/t24-/m0/s1 |
| InChIK | BDUAGYXIBDZPOU-DEOSSOPVSA-N |
| TotalMolweight | 506.521 |
| Molweight | 506.521 |
| MonoisotopicMass | 506.170254 |
| CLogP | 1.6043 |
| CLogS | -4.627 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 381.43 |
| Relative PSA | 0.30063 |
| PolarSurfaceArea | 140.64 |
| Druglikeness | -6.2986 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-(1H-imidazol-5-yl)-2-[[4-[(4Z)-5-oxo-2-phenyl-4-(pyridin-2-ylmethylidene)imidazol-1-yl]benzoyl]amino]propanoic acid | 2 - 3-(1H-imidazol-5-yl)-2-[[4-[(4Z)-5-oxo-2-phenyl-4-(pyridin-2-ylmethylidene)imidazol-1-yl]benzoyl]amino]propanoic acid
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