Molecular Properties | |
SMILES: | NC1CCc2nn(CCO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2C1 |
MW: | 517.19 |
Fraction sp3: | 0.32 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 104.29 |
cLogP: | 4.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ED_-GRI-5b13fbe2-72
0.675
RAL-THA-58fba2bc-4
0.675
PET-UNK-83d689b6-1
0.672
EDG-MED-4c68219f-10
0.661
CHO-MSK-5891c1ff-3
0.642
PET-UNK-824b5c6a-2
0.641
PET-UNK-3bb57da2-3
0.641
PET-UNK-5d7c542f-4
0.639
PET-UNK-0cc03aae-5
0.639
MIC-UNK-5d22d78d-1
0.636
ED_-GRI-5b13fbe2-11
0.635
PET-UNK-0cc03aae-1
0.633
PET-UNK-3bb57da2-4
0.631
EDG-MED-4c68219f-16
0.630
MIC-UNK-ddc6ad53-2
0.628
ED_-GRI-5b13fbe2-58
0.627
PET-UNK-49566573-2
0.626
MIC-UNK-ddc6ad53-3
0.625
ED_-GRI-5b13fbe2-46
0.621
PET-UNK-5d7c542f-5
0.621
PET-UNK-0cc03aae-4
0.621
ED_-GRI-5b13fbe2-69
0.620
ED_-GRI-5b13fbe2-71
0.620
ED_-GRI-5b13fbe2-30
0.620
ED_-GRI-5b13fbe2-70
0.620
PET-UNK-4880b143-1
0.620
PET-UNK-49566573-1
0.620
EDG-MED-4c68219f-6
0.619
ED_-GRI-5b13fbe2-29
0.618
ED_-GRI-5b13fbe2-33
0.618
PET-UNK-0cc03aae-2
0.618
CHO-MSK-5891c1ff-6
0.617
ED_-GRI-5b13fbe2-27
0.617
PET-UNK-824b5c6a-1
0.615
PET-UNK-e5587e5d-1
0.615
MIC-UNK-5d22d78d-4
0.615
PET-UNK-5d7c542f-3
0.610
PET-UNK-3bb57da2-1
0.608
ED_-GRI-5b13fbe2-25
0.608
ED_-GRI-5b13fbe2-36
0.607
PET-UNK-d9de6a0b-1
0.607
MIC-UNK-d58dbb53-3
0.606
MIC-UNK-ddc6ad53-1
0.605
EDG-MED-4c68219f-12
0.605
RAL-THA-58fba2bc-2
0.605
ED_-GRI-5b13fbe2-48
0.605
ED_-GRI-5b13fbe2-59
0.605
PET-UNK-0cc03aae-3
0.605
ED_-GRI-5b13fbe2-40
0.603
ED_-GRI-5b13fbe2-41
0.603
ED_-GRI-5b13fbe2-68
0.603
ED_-GRI-5b13fbe2-8
0.603
ED_-GRI-5b13fbe2-47
0.602
ED_-GRI-5b13fbe2-34
0.600
PET-UNK-83d689b6-3
0.600
ED_-GRI-5b13fbe2-31
0.598
ED_-GRI-5b13fbe2-19
0.598
PET-UNK-acd70dee-5
0.598
ED_-GRI-5b13fbe2-28
0.597
ED_-GRI-5b13fbe2-15
0.597
PET-UNK-d9de6a0b-2
0.597
CHO-MSK-5891c1ff-12
0.595
EDJ-MED-28ec730d-5
0.595
ED_-GRI-5b13fbe2-42
0.593
ED_-GRI-5b13fbe2-43
0.593
MIC-UNK-5d22d78d-2
0.593
CHO-MSK-5891c1ff-10
0.592
ED_-GRI-5b13fbe2-75
0.591
PET-UNK-83d689b6-4
0.591
ED_-GRI-5b13fbe2-67
0.590
ED_-GRI-5b13fbe2-51
0.589
ED_-GRI-5b13fbe2-62
0.589
CHO-MSK-5891c1ff-8
0.587
ED_-GRI-5b13fbe2-23
0.587
PET-UNK-3bb57da2-2
0.585
PET-UNK-acd70dee-1
0.585
PET-UNK-acd70dee-3
0.584
ED_-GRI-5b13fbe2-49
0.584
ED_-GRI-5b13fbe2-39
0.583
MIC-UNK-d58dbb53-1
0.583
ED_-GRI-5b13fbe2-26
0.582
PET-UNK-83d689b6-2
0.581
ED_-GRI-5b13fbe2-52
0.581
MIC-UNK-5d22d78d-3
0.581
ED_-GRI-5b13fbe2-1
0.580
ED_-GRI-5b13fbe2-10
0.580
ED_-GRI-5b13fbe2-12
0.580
EDG-MED-4c68219f-15
0.579
PET-UNK-acd70dee-2
0.579
ED_-GRI-5b13fbe2-65
0.579
ED_-GRI-5b13fbe2-63
0.578
ED_-GRI-5b13fbe2-56
0.577
CHO-MSK-5891c1ff-1
0.577
ED_-GRI-5b13fbe2-17
0.577
ED_-GRI-5b13fbe2-16
0.577
ED_-GRI-5b13fbe2-18
0.577
ED_-GRI-5b13fbe2-45
0.576
ED_-GRI-5b13fbe2-35
0.574
CHO-MSK-5891c1ff-5
0.573
ED_-GRI-5b13fbe2-64
0.572