EGF-05897 Red
NC(=O)CC=NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)C2CCC1C21CC1
0.309
Platform Score
2D Structure
C20H22BrN3O3 | Exact mass: 431.0845
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
102
TPSA
432
MW
2
HBD
2.9
SlogP
Display Controls
EGFR Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | EGFR (PDB: 1M17) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 432.30 Da |
| TPSA | 101.6 A^2 |
| HBD | 2 |
| HBA | 3 |
| SlogP | 2.91 |
| Fsp3 | 0.500 |
| Rotatable Bonds | 5 |
| Rings | 4 (1 aromatic) |
| QED | 0.700 |
| SA Score | 5.23 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C20H22BrN3O3 |
| Exact Mass | 431.0845 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |