Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(F)c2C#N |
MW: | 410.09 |
Fraction sp3: | 0.19 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 87.04 |
cLogP: | 4.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UNK-8e76d113-4
0.796
ALP-POS-fe871b40-4
0.670
MIC-UNK-ea4eb352-7
0.622
EDJ-MED-4f704dc9-1
0.622
ALP-POS-fe871b40-12
0.614
NIR-THE-3fc2bec4-1
0.614
MIC-UNK-ea4eb352-11
0.614
MIC-UNK-ea4eb352-3
0.563
ALP-POS-fe871b40-8
0.563
MAT-POS-d8472c4f-3
0.563
MIC-UNK-ea4eb352-12
0.533
EDJ-MED-37aac4bd-1
0.529
MAT-POS-78e1d523-3
0.529
EDJ-MED-d08626de-3
0.529
MAT-POS-78e1d523-4
0.529
EDJ-MED-d08626de-4
0.529
EDJ-MED-d08626de-5
0.529
MIC-UNK-ea4eb352-8
0.529
BEN-DND-a02b439d-13
0.524
MIC-UNK-ea4eb352-5
0.524
ALP-POS-fe871b40-11
0.523
MAT-POS-993cdc78-2
0.523
MAT-POS-993cdc78-1
0.523
VLA-UNK-8e76d113-1
0.523
ALP-POS-fe871b40-3
0.514
MIC-UNK-ea4eb352-9
0.514
BEN-DND-a02b439d-12
0.505
PET-UNK-81b485b5-1
0.495
PET-UNK-81b485b5-15
0.495
VLA-UNK-a5257d84-1
0.495
EDJ-MED-841e0cf0-1
0.491
EDJ-MED-670ad2ee-1
0.491
MIC-UNK-ea4eb352-6
0.491
ALP-POS-f1807566-3
0.486
MIC-UNK-ea4eb352-4
0.486
MAT-POS-c74bc7b3-2
0.486
MAT-POS-c74bc7b3-1
0.486
EDJ-MED-d08626de-1
0.481
ALP-POS-fe871b40-7
0.481
EDJ-MED-d08626de-2
0.481
PET-UNK-29afea89-2
0.481
EDG-MED-0e5afe9d-3
0.481
PET-UNK-c0891748-7
0.481
EDJ-MED-37aac4bd-5
0.481
PET-UNK-c0891748-1
0.481
PET-UNK-4d432d33-4
0.478
PET-UNK-4d432d33-8
0.478
PET-UNK-1abb40f2-1
0.477
MAT-POS-932d1078-2
0.477
EDJ-MED-37aac4bd-4
0.477
MAT-POS-932d1078-3
0.477
PET-UNK-1abb40f2-3
0.477
PET-UNK-1b92fa34-7
0.473
PET-UNK-9b23ef84-1
0.473
EDJ-MED-211392e3-1
0.473
MIC-UNK-ea4eb352-1
0.473
EDJ-MED-841e0cf0-2
0.470
MIC-UNK-ea4eb352-10
0.470
EDJ-MED-670ad2ee-2
0.470
MAT-POS-c7771779-2
0.464
MAT-POS-89e65850-1
0.464
MAT-POS-f9802937-1
0.459
PET-UNK-9bf1291a-5
0.456
MAR-UCB-6ab2ec87-3
0.454
PET-UNK-022eab87-2
0.454
EDJ-MED-2f867453-2
0.453
MAT-POS-89e65850-2
0.450
EDJ-MED-946e547c-1
0.444
VLA-UNK-8e76d113-2
0.441
PET-UNK-4d432d33-3
0.441
PET-UNK-4d432d33-7
0.441
PET-UNK-6da3dcd8-5
0.439
PET-UNK-9bf1291a-1
0.439
ALP-POS-5290f14d-1
0.439
MIC-UNK-ea4eb352-2
0.439
PET-UNK-9bf1291a-3
0.438
PET-UNK-1b92fa34-5
0.438
EDJ-MED-cf877e1d-2
0.436
PET-UNK-88d26eaf-1
0.436
PET-UNK-9b23ef84-9
0.435
PET-UNK-c0891748-11
0.434
PET-UNK-c0891748-5
0.434
PET-UNK-c0891748-3
0.434
PET-UNK-c0891748-9
0.434
PET-UNK-5ad1c31a-3
0.433
PET-UNK-5ad1c31a-9
0.433
PET-UNK-ad758083-3
0.432
PET-UNK-757f8bc8-1
0.431
EDJ-MED-9e38fd34-5
0.430
EDJ-MED-9e38fd34-4
0.430
EDJ-MED-9e38fd34-6
0.430
PET-UNK-1abb40f2-2
0.430
DAR-DIA-e7614d05-1
0.430
PET-UNK-1abb40f2-4
0.430
DAR-DIA-e7614d05-2
0.430
ALP-POS-93b3621f-1
0.430
DAR-DIA-e7614d05-3
0.430
VLA-UNK-9a7dc93f-5
0.429
MAT-POS-83a7b0a0-2
0.427
PET-UNK-6da3dcd8-8
0.427