Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C3CCNC3)nn2)CCOc2ccc(Cl)cc21 |
MW: | 504.17 |
Fraction sp3: | 0.31 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 103.19 |
cLogP: | 3.85 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ED_-GRI-5b13fbe2-32
0.875
ED_-GRI-5b13fbe2-64
0.792
ED_-GRI-5b13fbe2-24
0.721
ED_-GRI-5b13fbe2-7
0.711
ED_-GRI-5b13fbe2-37
0.688
EDG-MED-4c68219f-15
0.684
ED_-GRI-5b13fbe2-26
0.680
MIC-UNK-5d22d78d-1
0.647
EDG-MED-4c68219f-4
0.646
PET-UNK-acd70dee-6
0.645
EDJ-MED-28ec730d-4
0.642
ED_-GRI-5b13fbe2-53
0.642
EDG-MED-4c68219f-8
0.639
PET-UNK-acd70dee-5
0.636
PET-UNK-acd70dee-3
0.633
PET-UNK-acd70dee-4
0.633
ED_-GRI-5b13fbe2-57
0.631
MIC-UNK-5d22d78d-3
0.630
ED_-GRI-5b13fbe2-72
0.629
RAL-THA-58fba2bc-4
0.629
EDG-MED-4c68219f-6
0.629
EDG-MED-4c68219f-10
0.629
PET-UNK-3bb57da2-4
0.628
PET-UNK-824b5c6a-1
0.626
MIC-UNK-5d22d78d-4
0.625
ED_-GRI-5b13fbe2-62
0.624
PET-UNK-824b5c6a-2
0.624
PET-UNK-3bb57da2-3
0.624
MIC-UNK-ddc6ad53-3
0.622
PET-UNK-d9de6a0b-2
0.620
ED_-GRI-5b13fbe2-39
0.618
PET-UNK-4880b143-1
0.617
PET-UNK-d9de6a0b-1
0.617
CHO-MSK-5891c1ff-7
0.616
MIC-UNK-ddc6ad53-1
0.615
RAL-THA-58fba2bc-2
0.615
EDG-MED-4c68219f-12
0.615
PET-UNK-acd70dee-2
0.615
ED_-GRI-5b13fbe2-40
0.613
EDG-MED-4c68219f-16
0.613
ED_-GRI-5b13fbe2-68
0.613
ED_-GRI-5b13fbe2-41
0.613
PET-UNK-83d689b6-4
0.613
EDG-MED-4c68219f-17
0.613
ED_-GRI-5b13fbe2-21
0.611
ED_-GRI-5b13fbe2-22
0.611
ED_-GRI-5b13fbe2-20
0.611
ED_-GRI-5b13fbe2-51
0.611
PET-UNK-49566573-2
0.610
CHO-MSK-5891c1ff-8
0.610
PET-UNK-0cc03aae-5
0.608
PET-UNK-5d7c542f-4
0.608
PET-UNK-3bb57da2-1
0.605
MIC-UNK-d58dbb53-1
0.605
EDJ-MED-28ec730d-5
0.605
CHO-MSK-5891c1ff-12
0.605
PET-UNK-49566573-1
0.603
PET-UNK-0cc03aae-1
0.603
ED_-GRI-5b13fbe2-70
0.603
ED_-GRI-5b13fbe2-30
0.603
ED_-GRI-5b13fbe2-69
0.603
ED_-GRI-5b13fbe2-71
0.603
MIC-UNK-d58dbb53-3
0.603
PET-UNK-0cc03aae-2
0.602
ED_-GRI-5b13fbe2-48
0.602
CHO-MSK-5891c1ff-10
0.602
ED_-GRI-5b13fbe2-13
0.600
ED_-GRI-5b13fbe2-58
0.600
ED_-GRI-5b13fbe2-56
0.598
PET-UNK-e5587e5d-1
0.598
MIC-UNK-ddc6ad53-2
0.598
PET-UNK-83d689b6-3
0.597
ED_-GRI-5b13fbe2-31
0.595
PET-UNK-acd70dee-1
0.595
PET-UNK-3bb57da2-2
0.595
PET-UNK-5d7c542f-3
0.593
PET-UNK-83d689b6-1
0.591
PET-UNK-83d689b6-2
0.591
ED_-GRI-5b13fbe2-43
0.590
ED_-GRI-5b13fbe2-42
0.590
MIC-UNK-5d22d78d-2
0.590
EDG-MED-4c68219f-9
0.590
EDG-MED-4c68219f-18
0.589
CHO-MSK-5891c1ff-6
0.589
ED_-GRI-5b13fbe2-33
0.589
PET-UNK-0cc03aae-3
0.589
ED_-GRI-5b13fbe2-59
0.589
ED_-GRI-5b13fbe2-29
0.589
ED_-GRI-5b13fbe2-65
0.588
CHO-MSK-5891c1ff-3
0.587
ED_-GRI-5b13fbe2-63
0.586
ED_-GRI-5b13fbe2-47
0.585
ED_-GRI-5b13fbe2-55
0.585
CHO-MSK-5891c1ff-2
0.583
CHO-MSK-5891c1ff-5
0.581
ED_-GRI-5b13fbe2-11
0.581
EDG-MED-4c68219f-3
0.580
PET-UNK-0cc03aae-4
0.579
PET-UNK-5d7c542f-5
0.579
ED_-GRI-5b13fbe2-25
0.579