Molecular Properties | |
SMILES: | COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1 |
MW: | 326.08 |
Fraction sp3: | 0.11 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 51.22 |
cLogP: | 4.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ADA-UCB-6c2cb422-1
ALP-POS-3b848b35-1
1.000
RAL-THA-2d450e86-18
1.000
DAR-DIA-0587064e-4
0.773
DAR-DIA-0587064e-2
0.773
PET-UNK-8c422e11-3
0.757
MIC-UNK-16ccb665-1
0.757
PET-UNK-8c422e11-4
0.750
PET-UNK-bb7ffe78-2
0.747
MAT-POS-fce787c2-2
0.746
DAR-DIA-0587064e-3
0.731
DAR-DIA-0587064e-5
0.731
NAU-LAT-0543f7f2-9
0.725
DAR-DIA-0587064e-7
0.722
MAT-POS-9ff17035-3
0.718
DAR-DIA-0587064e-1
0.713
RAL-THA-2d450e86-15
0.708
PET-UNK-bb7ffe78-1
0.699
DAR-DIA-0587064e-6
0.695
ALP-POS-3b848b35-2
0.695
MAT-POS-3b92565d-3
0.695
EDJ-MED-7320d5d2-1
0.695
PET-UNK-cf04cb02-1
0.691
MAT-POS-9ff17035-1
0.690
RAL-THA-2d450e86-14
0.685
RAL-THA-1d44ff04-6
0.679
DAR-DIA-0587064e-8
0.679
RAL-THA-1d44ff04-1
0.679
RAL-THA-1d44ff04-2
0.679
RAL-THA-1d44ff04-5
0.675
PET-UNK-bb7ffe78-3
0.671
MAT-POS-9ff17035-2
0.667
RAL-THA-1d44ff04-13
0.662
RAL-THA-2d450e86-11
0.662
RAL-THA-2d450e86-4
0.662
RAL-THA-1d44ff04-4
0.658
PET-UNK-8c422e11-1
0.654
RAL-THA-1d44ff04-3
0.654
RAL-THA-1d44ff04-12
0.651
MAT-POS-cc05818f-1
0.649
RAL-THA-2d450e86-17
0.649
MIC-UNK-16ccb665-3
0.649
RAL-THA-2d450e86-30
0.648
RAL-THA-1d44ff04-10
0.641
MAT-POS-281d2ee9-1
0.637
RAL-THA-1d44ff04-9
0.637
RAL-THA-1d44ff04-11
0.637
PET-UNK-8c422e11-2
0.637
ROB-UNI-611831f5-1
0.636
ADA-UCB-6c2cb422-1
0.630
PET-UNK-1e7f2e90-1
0.625
MIC-UNK-16ccb665-2
0.625
VLA-UNK-b9c208fe-2
0.622
PET-UNK-b87f07d0-2
0.619
MIC-UNK-08fa0751-2
0.617
RAL-THA-1d44ff04-8
0.614
MAT-POS-281d2ee9-2
0.614
RAL-THA-2d450e86-2
0.611
RAL-THA-2d450e86-29
0.608
MAT-POS-3b92565d-1
0.608
MAT-POS-bbbbc21a-1
0.608
EDJ-MED-50011917-1
0.607
RAL-THA-2d450e86-16
0.603
PET-UNK-c5865d42-1
0.602
MIC-UNK-644c43c7-4
0.602
RAL-THA-1d44ff04-7
0.602
LON-WEI-9739a092-1
0.600
PET-UNK-b87f07d0-1
0.600
MIC-UNK-644c43c7-3
0.595
LON-WEI-9739a092-3
0.593
VLA-UNK-9a7dc93f-1
0.590
MAT-POS-281d2ee9-3
0.588
MAT-POS-23a8a11a-1
0.587
RAL-THA-2d450e86-22
0.582
PET-UNK-372a2f82-1
0.581
LON-WEI-9739a092-10
0.581
RAL-THA-2d450e86-39
0.579
RAL-THA-2d450e86-1
0.577
RAL-THA-2d450e86-9
0.577
RAL-THA-2d450e86-6
0.577
RAL-THA-2d450e86-8
0.577
RAL-THA-2d450e86-3
0.575
MIC-UNK-644c43c7-1
0.575
LON-WEI-9739a092-9
0.573
LON-WEI-9739a092-7
0.568
MIC-UNK-644c43c7-2
0.568
LON-WEI-9739a092-8
0.567
ALP-POS-fab80cf2-1
0.567
RAL-THA-2d450e86-33
0.566
NAU-LAT-2fed8305-9
0.566
RAL-THA-2d450e86-27
0.564
PET-UNK-c5865d42-2
0.562
LON-WEI-9739a092-4
0.560
RAL-THA-2d450e86-35
0.560
RAL-THA-2d450e86-13
0.558
MAT-POS-c9973a83-1
0.558
PET-UNK-b87f07d0-3
0.556
MIC-UNK-df9dcda8-4
0.554
NAU-LAT-2fed8305-5
0.551
ALP-POS-f13221e1-2
0.550
RAL-THA-2d450e86-28
0.549