Molecular Properties | |
SMILES: | O=C(Nc1cncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21 |
MW: | 353.09 |
Fraction sp3: | 0.16 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 56.15 |
cLogP: | 4.03 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
RAL-THA-9041a04d-4
0.823
MAT-POS-a54ce14d-1
0.823
RAL-THA-9041a04d-5
0.821
RAL-THA-9041a04d-3
0.765
RAL-THA-9041a04d-6
0.711
RAL-THA-9041a04d-1
0.690
RAL-THA-9041a04d-2
0.678
RAL-THA-9041a04d-7
0.659
RAL-THA-3d7a794f-4
0.654
RAL-THA-3d7a794f-1
0.631
PET-UNK-3e029fdc-1
0.631
RAL-THA-04c5403f-2
0.625
MAT-UCB-70f7c0f7-6
0.625
RAL-THA-3d7a794f-2
0.616
RAL-THA-3d7a794f-3
0.616
MAT-POS-51833a24-1
0.567
BEN-DND-02317c5c-3
0.567
BEN-DND-a7517465-7
0.559
JAG-UCB-c61058a9-22
0.557
EDJ-MED-e9694d2b-1
0.551
ERI-UCB-9c7ec71b-2
0.551
EDJ-MED-51d3200d-3
0.549
EDJ-MED-51d3200d-4
0.544
MAT-POS-51833a24-3
0.538
MAT-POS-51833a24-4
0.537
VLA-UNK-0ffe3317-7
0.533
PET-UNK-158bee2a-5
0.533
PET-UNK-158bee2a-7
0.529
ADA-UCB-dc2b944c-12
0.527
JOH-SUS-a69c159d-1
0.527
EDJ-MED-51d3200d-1
0.526
RAL-THA-b74298ba-1
0.523
MAT-POS-afb6844f-1
0.522
NAU-LAT-8502cac5-14
0.521
MAT-POS-a3f7f96a-2
0.517
JOH-UNI-d0d90dc1-3
0.516
NAU-LAT-b7d8c353-1
0.516
MAT-POS-f7918075-1
0.516
MAT-POS-b3e365b9-1
0.516
VLA-UCB-1dbca3b4-15
0.516
MAT-POS-b3e365b9-2
0.516
MAT-POS-afb6844f-3
0.516
EDJ-MED-fb4b7746-2
0.516
VLA-UCB-05e51b3f-20
0.516
VLA-UCB-50c39ae8-13
0.516
MAT-POS-51833a24-5
0.516
NAU-LAT-8502cac5-15
0.511
NAU-LAT-8502cac5-16
0.511
JAG-UCB-119787ef-1
0.511
JAG-UCB-c61058a9-41
0.511
JAG-UCB-a3ef7265-20
0.511
MAT-POS-968e8d9c-1
0.511
MAT-POS-b3e365b9-4
0.511
MAT-POS-b3e365b9-3
0.511
RAL-THA-b74298ba-3
0.511
BRU-CON-c4e3408a-1
0.511
DAR-DIA-6a508060-6
0.511
JAG-UCB-c61058a9-21
0.511
JAN-GHE-f4ca5a00-13
0.511
EDG-MED-fe7487f8-9
0.511
EDJ-MED-51d3200d-2
0.510
MAT-POS-51833a24-2
0.510
NAU-LAT-8502cac5-10
0.506
JOH-UNI-1b27fa5e-7
0.505
MAT-POS-7ddaf7de-4
0.505
MAT-POS-a2421bb6-4
0.505
ALP-POS-b3e0acc5-2
0.505
PET-UNK-e274cad4-7
0.505
LON-WEI-0a73fcb8-7
0.500
VLA-UCB-05e51b3f-19
0.500
VLA-UCB-50c39ae8-12
0.500
MAT-POS-afb6844f-4
0.500
MAK-UNK-919546f0-1
0.500
MAK-UNK-f481d203-1
0.500
MAK-UNK-f481d203-2
0.500
MIC-UNK-7574fcc6-2
0.500
JOH-UNI-1b27fa5e-2
0.500
EDJ-MED-fb4b7746-1
0.500
MAT-POS-2bb0cf2b-2
0.500
EDG-MED-fe7487f8-8
0.500
ERI-UCB-9c7ec71b-4
0.500
JAN-GHE-f4ca5a00-21
0.500
JAG-UCB-c61058a9-6
0.500
JAG-UCB-c61058a9-32
0.500
PET-UNK-b1ef24dc-5
0.500
MAT-POS-af1eef35-1
0.500
EDJ-MED-e18764cb-1
0.500
MAT-POS-51833a24-6
0.495
MAK-UNK-8be7dca9-7
0.495
ADA-UCB-dc2b944c-10
0.495
PET-UNK-e274cad4-2
0.495
ALP-POS-ce760d3f-7
0.495
EDG-MED-5d232de5-1
0.495
EDJ-MED-ba7e64f2-1
0.495
JOH-SUS-a69c159d-2
0.495
BEN-DND-c852c98b-4
0.495
ALP-POS-696356e4-1
0.495
MIC-UNK-deda7a44-7
0.495
EDG-MED-5d232de5-2
0.495
PET-UNK-b38839dc-3
0.495