Molecular Properties | |
SMILES: | O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21 |
MW: | 339.08 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 64.11 |
cLogP: | 3.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-b3e365b9-1
BEN-DND-4f474d93-3
1.000
ALP-POS-ce760d3f-2
1.000
ALP-POS-ce760d3f-3
0.741
BEN-DND-4f474d93-2
0.741
VLA-UCB-1dbca3b4-15
0.728
MAT-POS-b3e365b9-1
0.728
MAT-POS-b3e365b9-2
0.728
MAT-POS-f7918075-1
0.728
VLA-UNK-56836b69-4
0.716
MAK-UNK-8be7dca9-9
0.702
ALF-EVA-5b152d2f-5
0.690
ALF-EVA-5b152d2f-2
0.682
ALP-POS-696356e4-1
0.679
ALP-POS-ce760d3f-7
0.679
EDG-MED-5d232de5-1
0.679
EDG-MED-5d232de5-2
0.679
BEN-DND-c852c98b-4
0.679
MAK-UNK-8be7dca9-5
0.678
MAT-POS-f9802937-7
0.667
BEN-DND-c852c98b-3
0.667
MAK-UNK-8be7dca9-2
0.663
ALF-EVA-5b152d2f-8
0.663
MAK-UNK-8be7dca9-7
0.655
BEN-DND-c852c98b-5
0.648
JAN-GHE-f4ca5a00-13
0.646
DAR-DIA-6a508060-6
0.646
MAT-POS-b3e365b9-4
0.646
BRU-CON-c4e3408a-1
0.646
MAT-POS-b3e365b9-3
0.646
BEN-DND-c852c98b-6
0.644
ADA-UCB-dc2b944c-8
0.644
BEN-DND-c852c98b-1
0.640
BEN-DND-c852c98b-7
0.640
BEN-DND-c852c98b-2
0.637
MAK-UNK-8be7dca9-8
0.633
ALF-EVA-5b152d2f-7
0.633
MAK-UNK-f481d203-1
0.631
EDJ-MED-e9694d2b-1
0.631
ERI-UCB-9c7ec71b-2
0.631
LON-WEI-0a73fcb8-7
0.631
MAK-UNK-919546f0-1
0.631
MAK-UNK-f481d203-2
0.631
NAU-LAT-b7d8c353-6
0.626
ALF-EVA-ced740bd-1
0.622
MAK-UNK-8be7dca9-6
0.615
NAU-LAT-b7d8c353-8
0.615
NAU-LAT-b7d8c353-5
0.611
BEN-DND-a7517465-1
0.600
MAK-UNK-8be7dca9-1
0.596
BEN-DND-a7517465-2
0.596
BEN-DND-a7517465-3
0.596
BEN-DND-a7517465-5
0.596
ALF-EVA-5b152d2f-3
0.591
ALF-EVA-5b152d2f-1
0.589
MAK-UNK-8be7dca9-4
0.588
BEN-DND-a7517465-7
0.582
JOH-UNI-1b27fa5e-1
0.571
JOH-SUS-a69c159d-3
0.571
ADA-UCB-dc2b944c-12
0.567
BEN-DND-a7517465-10
0.567
BEN-DND-c852c98b-8
0.567
JOH-SUS-a69c159d-1
0.567
JOH-SUS-a69c159d-2
0.567
JOH-SUS-a69c159d-5
0.565
BEN-DND-a7517465-6
0.564
ALF-EVA-ced740bd-2
0.564
ADA-UCB-dc2b944c-11
0.560
NAU-LAT-b7d8c353-2
0.559
JOH-UNI-f51e3bbc-2
0.559
EDJ-MED-fb4b7746-4
0.558
EDG-MED-0e5afe9d-1
0.558
JOH-SUS-a69c159d-4
0.554
EDJ-MED-fb4b7746-3
0.554
EDJ-MED-fb4b7746-2
0.554
EDG-MED-0e5afe9d-2
0.554
JOH-UNI-1b27fa5e-6
0.551
RAL-THA-05e671eb-5
0.549
ADA-UCB-dc2b944c-5
0.549
MAT-POS-11b63608-1
0.549
BEN-DND-a7517465-8
0.548
BEN-DND-c852c98b-10
0.548
RAL-THA-3d7a794f-4
0.547
JAG-UCB-c61058a9-7
0.545
JOH-UNI-1b27fa5e-7
0.545
JAG-UCB-c61058a9-6
0.540
VLA-UCB-53bdeed6-3
0.539
RAL-THA-05e671eb-4
0.538
ADA-UCB-dc2b944c-7
0.538
JAG-UCB-52b62a6f-13
0.538
JAG-UCB-52b62a6f-16
0.538
ALF-EVA-5b152d2f-4
0.538
MAT-POS-2bb0cf2b-2
0.537
BEN-DND-a7517465-11
0.537
EDJ-MED-fb4b7746-1
0.537
JAG-UCB-c61058a9-11
0.533
JOH-UNI-1b27fa5e-5
0.533
ALP-POS-ce760d3f-4
0.532
EDJ-MED-eff36d94-1
0.532
JAG-UCB-c61058a9-9
0.528
NAU-LAT-b7d8c353-1
0.522