Molecular Properties | |
SMILES: | CNC(=O)CN1C(=O)c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F |
MW: | 516.12 |
Fraction sp3: | 0.28 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 82.61 |
cLogP: | 3.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
VLA-UNK-8e615992-4
1.000
VLA-UNK-61877630-6
0.731
VLA-UNK-8e615992-5
0.731
VLA-UNK-5d8210f0-4
0.660
VLA-UNK-f2612802-1
0.627
PET-UNK-14142a25-1
0.593
LUO-POS-9931618f-1
0.593
MIK-ENA-37e0b697-1
0.593
LUO-POS-9931618f-2
0.593
MIK-ENA-794411b8-1
0.593
EDJ-MED-8bb691af-8
0.593
PET-UNK-14142a25-10
0.593
VLA-UNK-5d8210f0-5
0.575
PET-UNK-14142a25-2
0.558
PET-UNK-14142a25-11
0.558
JOH-MSK-4bb3d434-1
0.554
ALP-POS-c3a90b22-5
0.553
EDJ-MED-33064c06-1
0.538
MAT-POS-576f7758-2
0.534
LUO-POS-e1dab717-2
0.534
EDJ-MED-976a33d5-1
0.534
MAT-POS-e48723dc-1
0.534
MAT-POS-e48723dc-2
0.534
VLA-UNK-61877630-9
0.534
PET-UNK-14142a25-6
0.534
PET-UNK-14142a25-15
0.534
VLA-UNK-e334495f-3
0.534
PET-UNK-14142a25-8
0.530
PET-UNK-14142a25-17
0.530
LUO-POS-f7b1afe6-3
0.527
PET-UNK-14142a25-4
0.525
EDJ-MED-98c0a822-3
0.525
ALP-POS-c3a90b22-1
0.525
PET-UNK-14142a25-13
0.525
LUO-POS-868e8996-12
0.522
EDJ-MED-8bb691af-4
0.522
MAT-POS-c7726e07-5
0.522
LUO-POS-868e8996-11
0.522
MAT-POS-c7726e07-6
0.522
EDJ-MED-33064c06-18
0.521
EDJ-MED-33064c06-12
0.521
EDJ-MED-a12e3a20-2
0.517
EDJ-MED-4cb9dd84-1
0.517
EDJ-MED-33064c06-13
0.517
EDJ-MED-98c0a822-4
0.517
ALP-POS-c3a90b22-3
0.517
EDJ-MED-33064c06-3
0.517
EDJ-MED-8bb691af-9
0.513
EDJ-MED-3af0740c-1
0.513
EDJ-MED-33064c06-2
0.508
PET-UNK-14142a25-12
0.508
EDJ-MED-6b23330e-6
0.508
PET-UNK-14142a25-3
0.508
LUO-POS-e1dab717-14
0.508
EDJ-MED-33064c06-5
0.508
PET-UNK-14142a25-7
0.508
PET-UNK-14142a25-16
0.508
PET-UNK-aa57768f-2
0.504
PET-UNK-aa57768f-8
0.504
PET-UNK-aa57768f-9
0.504
PET-UNK-aa57768f-3
0.504
EDJ-MED-33064c06-8
0.504
ALP-POS-c3a90b22-11
0.504
EDJ-MED-40e596c8-4
0.504
EDJ-MED-33064c06-6
0.504
ALP-POS-133e7cd9-1
0.500
ALP-POS-4483ae88-2
0.500
PET-UNK-14142a25-9
0.500
EDJ-MED-0d144977-2
0.500
ALP-POS-c3a90b22-9
0.500
EDJ-MED-33064c06-11
0.500
EDJ-MED-33064c06-9
0.500
ALP-POS-c3a90b22-12
0.500
EDJ-MED-33064c06-4
0.500
PET-UNK-14142a25-18
0.500
EDJ-MED-33064c06-15
0.500
EDJ-MED-33064c06-17
0.500
EDJ-MED-9f4ac58c-6
0.496
EDJ-MED-33064c06-14
0.496
EDJ-MED-fd8ed875-1
0.496
EDJ-MED-8bb691af-7
0.496
EDJ-MED-59d5ca70-1
0.492
EDJ-MED-cc48ee33-2
0.492
EDJ-MED-33064c06-10
0.492
MIC-UNK-eb20c3e1-2
0.492
EDJ-MED-40e596c8-5
0.492
PET-UNK-37c7074c-1
0.492
PET-UNK-37c7074c-3
0.492
VLA-UNK-61877630-4
0.492
VLA-UNK-8e615992-1
0.492
MAT-POS-50a80394-4
0.491
MAT-POS-50a80394-5
0.491
MAT-POS-50a80394-7
0.491
LUO-POS-f7b1afe6-4
0.491
PET-UNK-14142a25-5
0.488
PET-UNK-14142a25-14
0.488
VLA-UNK-61877630-5
0.487
VLA-UNK-8e615992-2
0.487
MIK-ENA-1494235a-1
0.483
MIK-ENA-4ed700b1-1
0.483