Molecular Properties | |
SMILES: | O=C(Cc1cc(Cl)cc(CCCNC(=O)C(F)(F)F)c1)Nc1cncc2ccccc12 |
MW: | 449.11 |
Fraction sp3: | 0.23 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 71.09 |
cLogP: | 4.68 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
high halogen content (>3)
Perhalo_ketone
trifluroacetate_amide
PET-UNK-b87f07d0-1
0.786
PET-UNK-bb7ffe78-3
0.679
MIC-UNK-644c43c7-1
0.678
MIC-UNK-644c43c7-2
0.670
PET-UNK-b87f07d0-4
0.663
PET-UNK-1e7f2e90-1
0.655
MIC-UNK-644c43c7-3
0.626
PET-UNK-bb7ffe78-1
0.624
MAT-POS-fce787c2-2
0.617
MIC-UNK-644c43c7-4
0.615
PET-UNK-b87f07d0-2
0.613
RAL-THA-1d44ff04-3
0.607
PET-UNK-372a2f82-1
0.596
RAL-THA-1d44ff04-6
0.593
MIC-UNK-08fa0751-2
0.593
RAL-THA-2d450e86-14
0.593
PET-UNK-8c422e11-1
0.589
PET-UNK-bb7ffe78-2
0.576
RAL-THA-1d44ff04-9
0.576
PET-UNK-8c422e11-2
0.576
RAL-THA-2d450e86-15
0.575
RAL-THA-1d44ff04-4
0.573
MIC-UNK-16ccb665-3
0.567
ADA-UCB-6c2cb422-1
0.565
PET-UNK-c5865d42-1
0.564
PET-UNK-8c422e11-4
0.564
MAT-POS-3b92565d-2
0.556
ALP-POS-3b848b35-1
0.556
RAL-THA-2d450e86-18
0.556
EDJ-MED-50011917-1
0.552
MAT-POS-cc05818f-1
0.549
RAL-THA-2d450e86-17
0.549
PET-UNK-8c422e11-3
0.548
MIC-UNK-16ccb665-2
0.548
MIC-UNK-16ccb665-1
0.548
RAL-THA-1d44ff04-13
0.543
RAL-THA-1d44ff04-10
0.543
RAL-THA-1d44ff04-11
0.543
RAL-THA-2d450e86-30
0.541
DAR-DIA-0587064e-1
0.541
VLA-UNK-b9c208fe-2
0.540
RAL-THA-1d44ff04-5
0.538
NAU-LAT-0543f7f2-9
0.535
RAL-THA-1d44ff04-7
0.531
PET-UNK-c5865d42-2
0.530
MAT-POS-281d2ee9-1
0.526
RAL-THA-2d450e86-16
0.523
RAL-THA-2d450e86-9
0.522
ALP-POS-fab80cf2-1
0.520
VLA-UNK-9a7dc93f-1
0.516
DAR-DIA-0587064e-2
0.515
DAR-DIA-0587064e-4
0.515
RAL-THA-2d450e86-2
0.512
RAL-THA-2d450e86-10
0.511
NAU-LAT-2fed8305-9
0.511
ALP-POS-f13221e1-3
0.511
MAT-POS-281d2ee9-2
0.510
RAL-THA-1d44ff04-8
0.510
MAT-POS-9ff17035-3
0.510
LON-WEI-9739a092-2
0.510
RAL-THA-2d450e86-35
0.506
RAL-THA-2d450e86-13
0.506
RAL-THA-2d450e86-31
0.505
RAL-THA-2d450e86-6
0.505
RAL-THA-2d450e86-8
0.505
DAR-DIA-0587064e-3
0.505
MAT-POS-281d2ee9-3
0.505
DAR-DIA-0587064e-5
0.505
NAU-LAT-2fed8305-5
0.500
DAR-DIA-0587064e-7
0.500
LON-WEI-9739a092-4
0.500
DAR-DIA-0587064e-6
0.500
MAT-POS-9ff17035-2
0.495
PET-UNK-cf04cb02-1
0.495
PET-UNK-dd44aeb6-1
0.495
RAL-THA-2d450e86-25
0.495
MAT-POS-23a8a11a-1
0.494
RAL-THA-2d450e86-32
0.494
DAR-DIA-0587064e-8
0.490
LON-WEI-9739a092-8
0.490
LON-WEI-9739a092-7
0.490
MAT-POS-9ff17035-1
0.486
ALP-POS-3b848b35-2
0.485
EDJ-MED-7320d5d2-1
0.485
MAT-POS-3b92565d-3
0.485
VLA-UNK-b9c208fe-1
0.485
DAR-DIA-0cde14eb-48
0.484
RAL-THA-2d450e86-26
0.484
RAL-THA-2d450e86-1
0.482
LON-WEI-9739a092-9
0.481
RAL-THA-2d450e86-27
0.478
RAL-THA-2d450e86-33
0.478
RAL-THA-2d450e86-7
0.477
RAL-THA-2d450e86-37
0.477
LON-WEI-9739a092-6
0.477
LON-WEI-9739a092-1
0.477
RAL-THA-1d44ff04-1
0.476
RAL-THA-1d44ff04-2
0.476
PET-UNK-c9c1e0d8-1
0.473
RAL-THA-1d44ff04-12
0.472