Molecular Properties | |
SMILES: | O=C(Cc1cc(Cl)cc(CCCNc2nnco2)c1)Nc1cncc2ccccc12 |
MW: | 421.13 |
Fraction sp3: | 0.18 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 92.94 |
cLogP: | 4.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
PET-UNK-b87f07d0-1
0.692
PET-UNK-b87f07d0-3
0.663
PET-UNK-bb7ffe78-3
0.648
PET-UNK-1e7f2e90-1
0.626
MIC-UNK-644c43c7-1
0.598
PET-UNK-bb7ffe78-1
0.596
MIC-UNK-644c43c7-2
0.592
MAT-POS-fce787c2-2
0.588
PET-UNK-b87f07d0-2
0.588
PET-UNK-372a2f82-1
0.571
RAL-THA-1d44ff04-3
0.564
PET-UNK-c5865d42-1
0.557
RAL-THA-1d44ff04-6
0.552
RAL-THA-1d44ff04-9
0.552
MIC-UNK-644c43c7-3
0.551
RAL-THA-2d450e86-14
0.549
RAL-THA-2d450e86-15
0.549
RAL-THA-1d44ff04-4
0.548
EDJ-MED-50011917-1
0.545
MIC-UNK-16ccb665-3
0.543
MIC-UNK-644c43c7-4
0.541
RAL-THA-2d450e86-30
0.534
MAT-POS-3b92565d-2
0.532
RAL-THA-2d450e86-18
0.532
ALP-POS-3b848b35-1
0.532
RAL-THA-1d44ff04-5
0.531
PET-UNK-8c422e11-1
0.531
MAT-POS-cc05818f-1
0.526
RAL-THA-2d450e86-17
0.526
ADA-UCB-6c2cb422-1
0.522
RAL-THA-1d44ff04-13
0.521
RAL-THA-1d44ff04-10
0.521
MAT-POS-281d2ee9-1
0.520
RAL-THA-1d44ff04-11
0.520
RAL-THA-1d44ff04-8
0.520
MAT-POS-281d2ee9-2
0.520
PET-UNK-8c422e11-3
0.510
MIC-UNK-16ccb665-2
0.510
MIC-UNK-16ccb665-1
0.510
PET-UNK-8c422e11-4
0.510
PET-UNK-8c422e11-2
0.505
PET-UNK-bb7ffe78-2
0.505
MIC-UNK-08fa0751-2
0.505
LON-WEI-9739a092-7
0.500
VLA-UNK-b9c208fe-2
0.500
MAT-POS-281d2ee9-3
0.500
RAL-THA-1d44ff04-7
0.495
DAR-DIA-0587064e-2
0.495
DAR-DIA-0587064e-4
0.495
VLA-UNK-9a7dc93f-1
0.495
MAT-POS-9ff17035-3
0.490
NAU-LAT-2fed8305-9
0.489
RAL-THA-2d450e86-2
0.489
LON-WEI-9739a092-6
0.486
LON-WEI-9739a092-8
0.486
NAU-LAT-0543f7f2-9
0.486
DAR-DIA-0587064e-5
0.485
DAR-DIA-0587064e-3
0.485
RAL-THA-2d450e86-9
0.484
RAL-THA-2d450e86-16
0.484
DAR-DIA-0587064e-6
0.481
PET-UNK-c5865d42-2
0.481
DAR-DIA-0587064e-7
0.481
NAU-LAT-2fed8305-5
0.479
PET-UNK-cf04cb02-1
0.476
DAR-DIA-0587064e-1
0.476
VLA-UNK-9a7dc93f-2
0.475
ALP-POS-f13221e1-3
0.474
PET-UNK-dd44aeb6-1
0.474
RAL-THA-2d450e86-25
0.474
MAT-POS-23a8a11a-1
0.473
ALP-POS-fab80cf2-1
0.472
RAL-THA-2d450e86-6
0.469
RAL-THA-2d450e86-8
0.469
RAL-THA-1d44ff04-12
0.468
RAL-THA-2d450e86-35
0.467
ALP-POS-3b848b35-2
0.467
EDJ-MED-7320d5d2-1
0.467
MAT-POS-3b92565d-3
0.467
MAT-POS-bbbbc21a-3
0.466
VLA-UNK-b9c208fe-1
0.465
MAT-POS-9ff17035-2
0.463
LON-WEI-9739a092-9
0.463
RAL-THA-2d450e86-1
0.461
ROB-UNI-611831f5-1
0.459
RAL-THA-1d44ff04-1
0.459
RAL-THA-1d44ff04-2
0.459
DAR-DIA-0587064e-8
0.459
RAL-THA-2d450e86-27
0.458
MAT-POS-9ff17035-1
0.455
LON-WEI-9739a092-4
0.455
RAL-THA-2d450e86-13
0.453
LON-WEI-9739a092-2
0.450
RAL-THA-2d450e86-26
0.448
LON-WEI-9739a092-1
0.446
RAL-THA-2d450e86-3
0.446
PET-UNK-dd44aeb6-2
0.443
RAL-THA-2d450e86-24
0.443
LON-WEI-9739a092-3
0.442
RAL-THA-2d450e86-10
0.442