Molecular Properties | |
SMILES: | O=C(Nc1cn[nH]c1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21 |
MW: | 353.09 |
Fraction sp3: | 0.16 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 67.01 |
cLogP: | 4.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UCB-50c39ae8-13
1.000
VLA-UCB-05e51b3f-19
0.622
VLA-UCB-50c39ae8-12
0.622
VLA-UCB-53bdeed6-3
0.609
JAG-UCB-52b62a6f-13
0.604
BEN-DND-a7517465-7
0.598
JAG-UCB-c61058a9-7
0.544
MAT-POS-8293a91a-1
0.544
MAT-POS-7ddaf7de-4
0.544
BEN-DND-a7517465-2
0.543
LON-WEI-0a73fcb8-7
0.538
MAT-POS-b3e365b9-2
0.538
MAT-POS-f7918075-1
0.538
MAT-POS-b3e365b9-1
0.538
VLA-UCB-1dbca3b4-15
0.538
JOH-UNI-1b27fa5e-1
0.537
JAN-GHE-f4ca5a00-13
0.533
BRU-CON-c4e3408a-1
0.533
DAR-DIA-6a508060-6
0.533
MAT-POS-b3e365b9-3
0.533
MAT-POS-b3e365b9-4
0.533
JAG-UCB-c61058a9-11
0.533
ADA-UCB-dc2b944c-12
0.532
JOH-SUS-a69c159d-1
0.532
JOH-SUS-a69c159d-2
0.532
BEN-DND-c852c98b-4
0.532
EDJ-MED-ba7e64f2-1
0.532
MAT-POS-afb6844f-1
0.527
JOH-UNI-1b27fa5e-7
0.527
MAT-POS-a2421bb6-4
0.527
ALP-POS-b3e0acc5-2
0.527
ADA-UCB-dc2b944c-11
0.526
MAT-POS-1f3c8e6f-1
0.522
ERI-UCB-9c7ec71b-2
0.522
MAK-UNK-f481d203-1
0.522
EDJ-MED-e9694d2b-1
0.522
MAK-UNK-f481d203-2
0.522
MAK-UNK-919546f0-1
0.522
EDJ-MED-51d3200d-3
0.521
BEN-DND-4f474d93-3
0.521
BEN-DND-4f474d93-1
0.521
ALP-POS-ce760d3f-2
0.521
MAT-POS-afb6844f-4
0.521
PET-UNK-b1ef24dc-5
0.521
MAT-POS-afb6844f-3
0.521
MAK-UNK-8be7dca9-9
0.521
JOH-SUS-a69c159d-3
0.521
EDJ-MED-fb4b7746-2
0.521
JOH-SUS-a69c159d-4
0.521
EDJ-MED-fb4b7746-3
0.521
EDG-MED-0e5afe9d-2
0.521
RAL-THA-b00e3cbf-1
0.521
PET-UNK-158bee2a-7
0.517
MAT-POS-afb6844f-2
0.516
RAL-THA-3d7a794f-2
0.516
JOH-UNI-1b27fa5e-6
0.516
EDJ-MED-51d3200d-4
0.516
EDJ-MED-ba7e64f2-2
0.516
JOH-UNI-f51e3bbc-1
0.516
BEN-DND-c852c98b-8
0.516
ALP-POS-696356e4-1
0.516
ALP-POS-ce760d3f-7
0.516
BEN-DND-a7517465-10
0.516
EDG-MED-5d232de5-1
0.516
EDG-MED-5d232de5-2
0.516
RAL-THA-04c5403f-1
0.516
MAK-UNK-8be7dca9-7
0.515
BEN-DND-a7517465-1
0.515
ADA-UCB-b1b30a00-8
0.515
RAL-THA-3d7a794f-4
0.511
JAG-UCB-52b62a6f-6
0.511
NAU-LAT-b7d8c353-3
0.510
MAT-POS-14f31916-5
0.510
PET-UNK-e274cad4-7
0.510
VLA-UCB-05e51b3f-18
0.510
BEN-DND-b89db3f2-1
0.510
BEN-DND-a7517465-5
0.510
BEN-DND-a7517465-3
0.510
VLA-UCB-50c39ae8-11
0.510
MAT-UCB-70f7c0f7-6
0.510
RAL-THA-04c5403f-2
0.510
JAG-UCB-c61058a9-45
0.510
FRA-DIA-e29753f2-1
0.510
MAT-POS-afb6844f-5
0.510
NAU-LAT-b7d8c353-5
0.510
NAU-LAT-b7d8c353-2
0.510
JOH-UNI-f51e3bbc-2
0.510
BEN-DND-c852c98b-3
0.510
BEN-DND-c852c98b-5
0.510
ERI-UCB-8d4e5055-4
0.510
MAT-POS-8293a91a-3
0.510
JAG-UCB-c61058a9-6
0.505
MAT-POS-a3f7f96a-2
0.505
MAT-POS-a2421bb6-1
0.505
PET-UNK-b1ef24dc-7
0.505
PET-UNK-b1ef24dc-8
0.505
MIC-UNK-7574fcc6-2
0.505
ADA-UCB-dc2b944c-8
0.505
ALF-EVA-5b152d2f-2
0.505
BEN-DND-a7517465-11
0.505