Molecular Properties | |
SMILES: | O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21 |
MW: | 327.08 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 57.01 |
cLogP: | 3.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
VLA-UCB-50c39ae8-5
1.000
NAU-LAT-28398581-8
0.495
JAN-GHE-f4ca5a00-1
0.474
VLA-UNK-0ffe3317-2
0.442
DAR-DIA-6a508060-1
0.439
ALP-POS-6495d03e-5
0.433
JAN-GHE-f4ca5a00-2
0.430
PET-UNK-158bee2a-5
0.427
VLA-UNK-0ffe3317-7
0.427
EDJ-MED-06d94977-2
0.424
RAL-THA-b74298ba-2
0.423
JAG-UCB-52b62a6f-6
0.418
VLA-UNK-0ffe3317-1
0.418
DAR-DIA-093892e4-12
0.417
VLA-UCB-34f3ed0c-2
0.416
JOH-UNI-1b27fa5e-1
0.416
JAN-GHE-f4ca5a00-22
0.412
JOH-UNI-1b27fa5e-4
0.412
BEN-DND-02317c5c-12
0.411
BEN-DND-61647d40-12
0.411
MAT-POS-3b92565d-14
0.411
MAT-POS-bfb445d4-1
0.411
ALP-POS-6495d03e-4
0.410
RAL-THA-3d7a794f-3
0.408
ERI-UCB-9c7ec71b-3
0.406
ANT-DIA-62e4526e-1
0.402
PET-UNK-3e029fdc-1
0.402
RAL-THA-3d7a794f-1
0.402
ALP-POS-e2fddb0f-2
0.400
NAU-LAT-8502cac5-10
0.400
RAL-THA-b74298ba-4
0.400
RAL-THA-b74298ba-1
0.400
ALP-POS-79636100-1
0.400
JAG-UCB-c61058a9-44
0.398
JAN-GHE-f4ca5a00-23
0.398
MAT-POS-3b92565d-13
0.398
JAG-UCB-52b62a6f-17
0.396
ALP-POS-6495d03e-1
0.396
JAG-UCB-c61058a9-6
0.396
JAG-UCB-c61058a9-2
0.394
BEN-DND-a7517465-2
0.392
MAT-UCB-70f7c0f7-6
0.392
RAL-THA-04c5403f-2
0.392
JAG-UCB-119787ef-1
0.392
NAU-LAT-b7d8c353-7
0.392
EDG-MED-fe7487f8-9
0.392
JAG-UCB-c61058a9-21
0.392
MAT-POS-968e8d9c-1
0.392
RAL-THA-b74298ba-3
0.392
JAG-UCB-a3ef7265-20
0.392
JAG-UCB-c61058a9-41
0.392
RAL-THA-9041a04d-1
0.390
MAT-POS-06036648-5
0.390
PET-UNK-158bee2a-7
0.389
CHO-MSK-00c5269a-4
0.389
UNK-UNK-2ede4078-8
0.389
NIR-WEI-acbd6416-2
0.388
JOH-UNI-1b27fa5e-2
0.388
FRA-DIA-a1f3a927-1
0.388
LON-WEI-0a73fcb8-1
0.388
JAG-UCB-c61058a9-9
0.388
JAG-UCB-c61058a9-22
0.388
JAG-UCB-c61058a9-36
0.388
NAU-LAT-64bf4c5d-2
0.388
JAG-UCB-c61058a9-7
0.388
LON-WEI-0a73fcb8-5
0.387
ALP-POS-902f21bb-2
0.386
BEN-DND-02317c5c-3
0.386
MAT-POS-51833a24-1
0.386
OLG-UNK-911c2067-1
0.386
EDJ-MED-51d3200d-3
0.386
RAL-THA-3d7a794f-4
0.385
ALP-POS-79636100-2
0.385
ALP-POS-6495d03e-2
0.385
DAR-DIA-093892e4-11
0.385
ALP-POS-75715966-5
0.385
LON-WEI-0a73fcb8-2
0.384
ERI-UCB-9c7ec71b-4
0.384
JOH-UNI-d0d90dc1-3
0.384
EDG-MED-fe7487f8-8
0.384
MAT-POS-06036648-1
0.384
PET-UNK-b75fdf9f-1
0.384
DAR-DIA-6a508060-7
0.384
ALP-POS-6495d03e-6
0.383
ALP-POS-6d04362c-2
0.382
CHO-MSK-00c5269a-1
0.382
ALP-POS-bad7201a-15
0.382
RAL-THA-04c5403f-1
0.382
CHO-MSK-00c5269a-3
0.382
JOH-UNI-16fcdf60-1
0.381
DAR-DIA-6a508060-14
0.381
MAK-UNK-f481d203-5
0.381
MAK-UNK-f481d203-6
0.381
ALP-POS-e2fddb0f-1
0.381
JOH-UNI-f51e3bbc-2
0.381
MAK-UNK-919546f0-3
0.381
DAR-DIA-093892e4-7
0.380
EDJ-MED-51d3200d-4
0.380
JAG-UCB-c61058a9-11
0.380
DAR-DIA-093892e4-2
0.380