EGF-05540 Red
CCCCC(=O)n1c(C)cc(C(Cc2c[nH]c(NCC(=O)O)c2)=NC(C)=O)c1C
0.308
Platform Score
2D Structure
C21H28N4O4 | Exact mass: 400.2111
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
117
TPSA
400
MW
3
HBD
3.3
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 | 400.50 Da |
| TPSA | 116.6 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 3.34 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 9 |
| Rings | 2 (2 aromatic) |
| QED | 0.558 |
| SA Score | 3.47 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H28N4O4 |
| Exact Mass | 400.2111 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |