EGF-00966 Yellow
CN(C)CCOc1ncccc1Cc1c[nH]c(=NCCCN2CCCCC2)s1
0.546
Platform Score
2D Structure
C21H33N5OS | Exact mass: 403.2406
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
57
TPSA
404
MW
1
HBD
2.8
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 | 403.60 Da |
| TPSA | 56.8 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 2.78 |
| Fsp3 | 0.619 |
| Rotatable Bonds | 10 |
| Rings | 3 (2 aromatic) |
| QED | 0.620 |
| SA Score | 3.13 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H33N5OS |
| Exact Mass | 403.2406 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |