Molecular Properties | |
SMILES: | O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21 |
MW: | 317.09 |
Fraction sp3: | 0.38 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 56.15 |
cLogP: | 3.38 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-2
RAL-THA-3d7a794f-1
1.000
RAL-THA-3d7a794f-4
0.697
RAL-THA-3d7a794f-3
0.654
RAL-THA-3d7a794f-2
0.654
RAL-THA-04c5403f-1
0.631
RAL-THA-9041a04d-5
0.631
RAL-THA-9041a04d-6
0.631
JAG-UCB-c61058a9-22
0.630
RAL-THA-9041a04d-3
0.624
JAG-UCB-119787ef-1
0.617
MAT-POS-968e8d9c-1
0.617
JAG-UCB-a3ef7265-20
0.617
RAL-THA-9041a04d-4
0.616
MAT-POS-a54ce14d-1
0.616
RAL-THA-9041a04d-2
0.602
RAL-THA-9041a04d-7
0.602
NAU-LAT-8502cac5-11
0.598
RAL-THA-9041a04d-1
0.596
ERI-UCB-9c7ec71b-4
0.583
NAU-LAT-8502cac5-15
0.578
JAG-UCB-c61058a9-21
0.578
EDJ-MED-51d3200d-4
0.576
MAT-POS-51833a24-3
0.568
EDG-MED-fe7487f8-8
0.565
JOH-UNI-d0d90dc1-3
0.565
MAT-POS-51833a24-1
0.563
EDJ-MED-51d3200d-3
0.563
ERI-UCB-a38d41be-1
0.563
BEN-DND-02317c5c-3
0.563
PET-UNK-158bee2a-7
0.561
MAT-POS-51833a24-2
0.556
EDJ-MED-51d3200d-1
0.556
EDJ-MED-51d3200d-2
0.556
RAL-THA-b74298ba-1
0.554
JOH-UNI-04a01eac-3
0.552
NAU-LAT-8502cac5-14
0.551
MAT-POS-51833a24-4
0.549
EDJ-MED-e9694d2b-1
0.547
JAG-UCB-c61058a9-44
0.547
ERI-UCB-9c7ec71b-2
0.547
MAT-POS-51833a24-5
0.544
ADA-UCB-b1b30a00-7
0.544
ROB-UNI-569bc02e-1
0.544
JAG-UCB-c61058a9-32
0.544
MAT-POS-b3e365b9-4
0.541
MAT-POS-b3e365b9-3
0.541
RAL-THA-b74298ba-3
0.541
EDG-MED-fe7487f8-9
0.541
BRU-CON-c4e3408a-1
0.541
DAR-DIA-6a508060-6
0.541
JAN-GHE-f4ca5a00-13
0.541
JAG-UCB-c61058a9-41
0.541
RAL-THA-b74298ba-2
0.540
NAU-LAT-8502cac5-10
0.536
JAG-UCB-c61058a9-36
0.535
MAT-POS-7ddaf7de-4
0.535
MAT-POS-afb6844f-1
0.535
ALP-POS-b3e0acc5-2
0.534
MAT-POS-a2421bb6-4
0.534
MIC-UNK-b904ca85-2
0.533
MAT-POS-14f31916-5
0.533
MAT-POS-a3f7f96a-2
0.529
JAG-UCB-c61058a9-6
0.529
JAN-GHE-f4ca5a00-21
0.529
LON-WEI-0a73fcb8-7
0.529
NAU-LAT-b7d8c353-1
0.529
MAK-UNK-919546f0-1
0.529
MAK-UNK-f481d203-1
0.529
MAK-UNK-f481d203-2
0.529
MAT-POS-afb6844f-4
0.528
RAL-THA-b74298ba-4
0.528
EDJ-MED-e18764cb-1
0.526
MAT-POS-af1eef35-1
0.526
NAU-LAT-8502cac5-16
0.523
MAT-POS-afb6844f-2
0.523
JOH-UNI-1b27fa5e-6
0.523
PET-UNK-b38839dc-3
0.522
MAT-POS-14f31916-1
0.522
MAT-POS-d8472c4f-6
0.522
MAT-POS-a2421bb6-2
0.522
MAT-POS-51833a24-6
0.521
JOH-UNI-1b27fa5e-7
0.517
MAT-POS-8293a91a-1
0.517
MAT-POS-b5c94171-1
0.517
JAG-UCB-c61058a9-9
0.517
TAT-ENA-0e28ea53-1
0.517
JAG-UCB-c61058a9-7
0.517
MAT-POS-afb6844f-5
0.516
PET-UNK-b1ef24dc-6
0.516
PET-UNK-e274cad4-7
0.516
BEN-DND-a7517465-3
0.516
BEN-DND-a7517465-5
0.516
BEN-DND-a7517465-2
0.516
MAT-POS-14f31916-2
0.516
MAT-POS-8040981b-1
0.516
MAT-POS-acfe5bae-5
0.516
JOH-UNI-16fcdf60-1
0.512
VLA-UCB-53bdeed6-3
0.511
MAT-POS-1f3c8e6f-1
0.511
MAT-POS-f7918075-1
0.511