Molecular Properties | |
SMILES: | COc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1 |
MW: | 357.09 |
Fraction sp3: | 0.22 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 64.86 |
cLogP: | 3.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-8df914d1-2
MAT-POS-51833a24-5
0.765
MAT-POS-51833a24-1
0.670
BEN-DND-02317c5c-3
0.670
MAT-POS-51833a24-2
0.606
MAT-POS-51833a24-3
0.585
MAT-POS-51833a24-4
0.583
RAL-THA-3d7a794f-4
0.573
RAL-THA-3d7a794f-3
0.526
RAL-THA-3d7a794f-2
0.526
RAL-THA-3d7a794f-1
0.521
JAG-UCB-c61058a9-22
0.521
PET-UNK-3e029fdc-1
0.521
NAU-LAT-8502cac5-14
0.520
MAT-POS-f9802937-7
0.520
MAT-POS-1f3c8e6f-1
0.516
JAG-UCB-52b62a6f-10
0.515
JAG-UCB-c61058a9-46
0.515
PET-UNK-158bee2a-7
0.511
RAL-THA-9041a04d-6
0.510
JAG-UCB-52b62a6f-8
0.510
JAG-UCB-52b62a6f-12
0.510
EDJ-MED-97c1bf5c-5
0.510
RAL-THA-b74298ba-1
0.505
MAT-POS-8293a91a-1
0.505
JOH-UNI-1b27fa5e-7
0.505
MAT-POS-7ddaf7de-4
0.505
RAL-THA-9041a04d-2
0.505
MAT-POS-a3f7f96a-2
0.500
ALF-EVA-ced740bd-2
0.495
EDJ-MED-51d3200d-1
0.495
RAL-THA-04c5403f-1
0.495
JOH-UNI-1b27fa5e-5
0.495
RAL-THA-9041a04d-5
0.495
NAU-LAT-8502cac5-13
0.495
EDJ-MED-51d3200d-4
0.495
JOH-UNI-1b27fa5e-6
0.495
NAU-LAT-8502cac5-11
0.495
NAU-LAT-8502cac5-16
0.495
MAT-POS-b3e365b9-3
0.495
BRU-CON-c4e3408a-1
0.495
MAT-POS-b3e365b9-4
0.495
DAR-DIA-6a508060-6
0.495
JAN-GHE-f4ca5a00-13
0.495
PET-UNK-f4e47ebd-4
0.490
PET-UNK-f4e47ebd-3
0.490
RAL-THA-9041a04d-7
0.490
JOH-UNI-f51e3bbc-2
0.490
RAL-THA-9041a04d-3
0.490
MAT-POS-a2421bb6-4
0.490
MAT-POS-b5c94171-1
0.490
TAT-ENA-0e28ea53-1
0.490
NAU-LAT-8502cac5-10
0.489
RAL-THA-9041a04d-1
0.485
RAL-THA-9041a04d-4
0.485
JAG-UCB-52b62a6f-1
0.485
MAT-POS-a54ce14d-1
0.485
JAG-UCB-c61058a9-32
0.485
EDJ-MED-51d3200d-3
0.485
BEN-DND-a7517465-6
0.481
JOH-UNI-f51e3bbc-4
0.481
MAT-POS-500f4700-1
0.480
JAG-UCB-c61058a9-21
0.479
NAU-LAT-b7d8c353-7
0.479
NAU-LAT-8502cac5-15
0.479
RAL-THA-b74298ba-3
0.479
EDG-MED-fe7487f8-9
0.479
JAG-UCB-c61058a9-41
0.479
PET-UNK-e274cad4-7
0.475
MAT-POS-afb6844f-1
0.474
EDJ-MED-97c1bf5c-3
0.472
EDJ-MED-97c1bf5c-4
0.472
RUB-POS-1325a9ea-10
0.471
ALF-EVA-ced740bd-1
0.471
MAT-POS-2bb0cf2b-2
0.471
EDJ-MED-fb4b7746-1
0.471
LON-WEI-0a73fcb8-3
0.471
JOH-SUS-a69c159d-3
0.471
BEN-DND-02317c5c-4
0.471
EDJ-MED-fb4b7746-2
0.471
BEN-DND-02317c5c-2
0.470
NAU-LAT-b7d8c353-1
0.469
NAU-LAT-8502cac5-12
0.469
MAK-UNK-919546f0-1
0.469
MAK-UNK-f481d203-1
0.469
MAK-UNK-f481d203-2
0.469
LON-WEI-0a73fcb8-6
0.469
JAG-UCB-c61058a9-44
0.469
EDJ-MED-6e43a462-1
0.469
JAG-UCB-c61058a9-6
0.469
EDJ-MED-51d3200d-2
0.466
PET-UNK-b38839dc-3
0.465
ADA-UCB-dc2b944c-12
0.465
JOH-SUS-a69c159d-1
0.465
ROB-UNI-569bc02e-3
0.465
MAT-POS-afb6844f-2
0.465
RAL-THA-b74298ba-2
0.465
JAG-UCB-c61058a9-2
0.465
JAG-UCB-119787ef-1
0.464
JAG-UCB-a3ef7265-20
0.464
MAT-POS-968e8d9c-1
0.464