EGF-06781 Red
CC(=O)Oc1ccc([N+](=O)[O-])cc1OC(=O)NCCNC(=O)CCc1ccccc1
0.248
Platform Score
2D Structure
C20H21N3O7 | Exact mass: 415.138
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
137
TPSA
415
MW
2
HBD
2.4
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 | 415.40 Da |
| TPSA | 136.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.36 |
| Fsp3 | 0.250 |
| Rotatable Bonds | 9 |
| Rings | 2 (2 aromatic) |
| QED | 0.211 |
| SA Score | 2.20 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C20H21N3O7 |
| Exact Mass | 415.138 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |