Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CC3CNCCO3)nn2)CCOc2ccc(Cl)cc21 |
MW: | 534.18 |
Fraction sp3: | 0.33 |
HBA: | 9 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 112.42 |
cLogP: | 3.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ED_-GRI-5b13fbe2-24
0.805
ED_-GRI-5b13fbe2-37
0.766
ED_-GRI-5b13fbe2-26
0.760
ED_-GRI-5b13fbe2-32
0.718
ED_-GRI-5b13fbe2-61
0.711
EDG-MED-4c68219f-4
0.682
EDG-MED-4c68219f-15
0.681
ED_-GRI-5b13fbe2-64
0.652
ED_-GRI-5b13fbe2-22
0.635
ED_-GRI-5b13fbe2-20
0.635
ED_-GRI-5b13fbe2-21
0.635
MIC-UNK-5d22d78d-1
0.630
EDG-MED-4c68219f-8
0.624
PET-UNK-acd70dee-5
0.620
PET-UNK-acd70dee-4
0.618
ED_-GRI-5b13fbe2-45
0.618
MIC-UNK-5d22d78d-3
0.615
EDG-MED-4c68219f-6
0.613
ED_-GRI-5b13fbe2-53
0.613
EDJ-MED-28ec730d-4
0.613
ED_-GRI-5b13fbe2-68
0.612
EDG-MED-4c68219f-16
0.612
EDG-MED-4c68219f-17
0.611
PET-UNK-824b5c6a-1
0.610
MIC-UNK-5d22d78d-4
0.610
ED_-GRI-5b13fbe2-62
0.609
PET-UNK-acd70dee-3
0.605
ED_-GRI-5b13fbe2-39
0.603
ED_-GRI-5b13fbe2-57
0.603
PET-UNK-acd70dee-6
0.603
PET-UNK-d9de6a0b-1
0.602
PET-UNK-3bb57da2-4
0.600
RAL-THA-58fba2bc-2
0.600
EDG-MED-4c68219f-10
0.600
EDG-MED-4c68219f-12
0.600
MIC-UNK-ddc6ad53-1
0.600
PET-UNK-acd70dee-2
0.600
ED_-GRI-5b13fbe2-72
0.600
RAL-THA-58fba2bc-4
0.600
ED_-GRI-5b13fbe2-51
0.597
PET-UNK-824b5c6a-2
0.595
PET-UNK-3bb57da2-3
0.595
PET-UNK-acd70dee-1
0.593
PET-UNK-3bb57da2-2
0.593
MIC-UNK-ddc6ad53-3
0.593
ED_-GRI-5b13fbe2-74
0.593
PET-UNK-d9de6a0b-2
0.592
MIC-UNK-d58dbb53-1
0.591
PET-UNK-3bb57da2-1
0.590
CHO-MSK-5891c1ff-7
0.589
PET-UNK-83d689b6-2
0.589
ED_-GRI-5b13fbe2-70
0.589
ED_-GRI-5b13fbe2-69
0.589
ED_-GRI-5b13fbe2-71
0.589
ED_-GRI-5b13fbe2-52
0.588
EDG-MED-4c68219f-18
0.588
CHO-MSK-5891c1ff-10
0.587
ED_-GRI-5b13fbe2-58
0.587
ED_-GRI-5b13fbe2-65
0.586
ED_-GRI-5b13fbe2-13
0.586
ED_-GRI-5b13fbe2-41
0.585
ED_-GRI-5b13fbe2-40
0.585
CHO-MSK-5891c1ff-1
0.585
MIC-UNK-ddc6ad53-2
0.584
ED_-GRI-5b13fbe2-18
0.584
ED_-GRI-5b13fbe2-16
0.584
ED_-GRI-5b13fbe2-17
0.584
CHO-MSK-5891c1ff-8
0.583
PET-UNK-49566573-2
0.583
CHO-MSK-5891c1ff-2
0.581
CHO-MSK-5891c1ff-4
0.581
PET-UNK-5d7c542f-4
0.581
PET-UNK-0cc03aae-5
0.581
ED_-GRI-5b13fbe2-36
0.580
ED_-GRI-5b13fbe2-49
0.580
PET-UNK-5d7c542f-3
0.579
MIC-UNK-d58dbb53-3
0.577
PET-UNK-83d689b6-1
0.577
ED_-GRI-5b13fbe2-43
0.576
ED_-GRI-5b13fbe2-30
0.576
ED_-GRI-5b13fbe2-42
0.576
MIC-UNK-5d22d78d-2
0.576
PET-UNK-4880b143-1
0.576
PET-UNK-49566573-1
0.576
PET-UNK-0cc03aae-1
0.576
ED_-GRI-5b13fbe2-29
0.575
PET-UNK-0cc03aae-2
0.575
ED_-GRI-5b13fbe2-55
0.571
PET-UNK-e5587e5d-1
0.571
ED_-GRI-5b13fbe2-47
0.571
PET-UNK-83d689b6-3
0.570
EDG-MED-4c68219f-3
0.567
PET-UNK-5d7c542f-5
0.566
EDJ-MED-28ec730d-5
0.566
CHO-MSK-5891c1ff-12
0.566
ED_-GRI-5b13fbe2-25
0.566
ED_-GRI-5b13fbe2-14
0.566
PET-UNK-824b5c6a-3
0.566
ED_-GRI-5b13fbe2-73
0.565
ED_-GRI-5b13fbe2-66
0.564