Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CCN(C(=O)CO)c2ccc(Cl)cc21 |
MW: | 395.1 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 82.53 |
cLogP: | 3.34 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-477dc5b7-2
RAL-THA-4aa06b95-5
0.807
RAL-THA-4aa06b95-1
0.798
ALP-POS-966f8da6-2
0.776
RAL-THA-c11c1343-1
0.776
EDG-MED-5d232de5-3
0.776
EDG-MED-5d232de5-4
0.776
RAL-THA-4aa06b95-3
0.750
RAL-THA-4aa06b95-4
0.742
RAL-THA-8416115c-3
0.708
RAL-THA-4aa06b95-6
0.708
RAL-THA-8416115c-8
0.703
DAR-DIA-0f2f46c9-12
0.693
RAL-THA-8416115c-4
0.692
RAL-THA-8416115c-2
0.674
MIC-UNK-91acba05-6
0.674
EDG-MED-5d232de5-6
0.674
EDG-MED-5d232de5-5
0.674
RAL-THA-8416115c-7
0.674
DAR-DIA-0f2f46c9-10
0.667
RAL-THA-4aa06b95-7
0.663
DAR-DIA-0f2f46c9-11
0.663
DAR-DIA-0f2f46c9-4
0.659
DAR-DIA-0f2f46c9-5
0.659
DAR-DIA-0f2f46c9-6
0.659
RAL-THA-8416115c-10
0.653
DAR-DIA-0f2f46c9-3
0.652
DAR-DIA-0f2f46c9-1
0.652
DAR-DIA-0f2f46c9-2
0.652
RAL-THA-8416115c-1
0.646
RAL-THA-8416115c-9
0.646
MAR-UCB-6ab2ec87-7
0.644
DAR-DIA-0f2f46c9-14
0.642
DAR-DIA-0f2f46c9-13
0.642
RAL-THA-8416115c-12
0.634
DAR-DIA-0f2f46c9-7
0.632
DAR-DIA-0f2f46c9-8
0.632
DAR-DIA-0f2f46c9-9
0.632
ALP-UNI-b33a865d-1
0.620
RAL-THA-8416115c-11
0.620
ALP-POS-966f8da6-1
0.620
RAL-THA-8416115c-6
0.620
RAL-THA-8416115c-13
0.618
RAL-THA-8416115c-14
0.614
RAL-THA-8416115c-5
0.608
MAR-UCB-6ab2ec87-6
0.598
ALP-POS-d054b76b-1
0.579
MIC-UNK-45817b9b-2
0.579
EDJ-MED-92e193ae-2
0.558
MIC-UNK-91acba05-5
0.558
EDJ-MED-92e193ae-1
0.558
ALP-POS-477dc5b7-2
0.558
MAT-POS-b3e365b9-2
0.547
ALP-POS-477dc5b7-1
0.547
LUO-POS-868e8996-14
0.547
MAT-POS-66a736cf-1
0.547
LUO-POS-868e8996-13
0.547
MAT-POS-f7918075-1
0.547
MAT-POS-b3e365b9-1
0.547
VLA-UCB-1dbca3b4-15
0.547
MIC-UNK-91acba05-4
0.547
MIC-UNK-91acba05-3
0.547
MAT-POS-78e1d523-1
0.547
MAR-UCB-6ab2ec87-1
0.543
ALP-POS-fe871b40-2
0.535
ALP-UNI-ba800595-1
0.531
ALF-EVA-5b152d2f-1
0.531
PET-UNK-f860268d-2
0.530
PET-UNK-f860268d-5
0.530
ALP-POS-d054b76b-3
0.529
EDJ-MED-12c115cc-1
0.521
EDJ-MED-12c115cc-2
0.521
MAT-POS-bbbbc21a-2
0.521
MAT-POS-f7918075-2
0.521
EDJ-MED-e9a22d5d-1
0.520
RAL-THA-05e671eb-3
0.515
PET-UNK-022eab87-1
0.510
BEN-BAS-c2bc0d80-1
0.510
EDJ-MED-a6bd50ad-1
0.510
MIC-UNK-45817b9b-1
0.510
MAT-POS-43c25e9b-2
0.510
MAT-POS-43c25e9b-1
0.510
ALP-POS-a577c8a2-2
0.510
EDJ-MED-eb111c00-3
0.510
MAT-POS-61f37a1a-12
0.510
PET-UNK-4d432d33-2
0.510
PET-UNK-162c14b2-1
0.510
MAT-POS-4223bc15-25
0.510
PET-UNK-4d432d33-6
0.510
MAT-POS-4223bc15-35
0.510
PET-UNK-c0891748-4
0.505
EDJ-MED-eb111c00-1
0.505
MIC-UNK-91acba05-2
0.505
PET-UNK-c0891748-10
0.505
ROB-UNI-611831f5-2
0.505
ALP-POS-fe871b40-6
0.505
MAT-POS-dd3ad2b5-3
0.505
RAL-THA-6e4c80cf-1
0.505
MAT-POS-4223bc15-19
0.505
LAU-MED-88a3970a-6
0.505
LAU-MED-88a3970a-5
0.505