EGF-00351 Green
CN(CCCn1cc[n+](Cc2cccc(Br)c2)c1)C(=O)Nc1ccc(Cl)cc1
0.558
Platform Score
2D Structure
C21H23BrClN4O+ | Exact mass: 461.0738
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
41
TPSA
463
MW
1
HBD
4.8
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 | 462.80 Da |
| TPSA | 41.1 A^2 |
| HBD | 1 |
| HBA | 2 |
| SlogP | 4.79 |
| Fsp3 | 0.238 |
| Rotatable Bonds | 7 |
| Rings | 3 (3 aromatic) |
| QED | 0.504 |
| SA Score | 2.58 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H23BrClN4O+ |
| Exact Mass | 461.0738 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |