Molecular Properties | |
SMILES: | O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCCN1CC2(COC2)C1 |
MW: | 536.18 |
Fraction sp3: | 0.39 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 102.02 |
cLogP: | 2.97 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Oxetanes, thietanes
Long aliphatic chain
ED_-GRI-5b13fbe2-14
0.755
EDG-MED-4c68219f-11
0.750
EDG-MED-4c68219f-7
0.748
CHO-MSK-5891c1ff-11
0.741
EDG-MED-4c68219f-13
0.722
CHO-MSK-5891c1ff-9
0.717
RAL-THA-58fba2bc-2
0.694
EDG-MED-4c68219f-6
0.694
EDG-MED-4c68219f-12
0.694
CHO-MSK-5891c1ff-8
0.684
PET-UNK-acd70dee-1
0.670
EDG-MED-4c68219f-10
0.664
CHO-MSK-5891c1ff-10
0.661
PET-UNK-824b5c6a-1
0.661
PET-UNK-3bb57da2-1
0.652
ED_-GRI-5b13fbe2-72
0.649
MIC-UNK-ddc6ad53-1
0.649
RAL-THA-58fba2bc-4
0.649
PET-UNK-824b5c6a-2
0.643
PET-UNK-3bb57da2-3
0.643
PET-UNK-acd70dee-5
0.640
CHO-MSK-5891c1ff-2
0.639
MIC-UNK-5d22d78d-1
0.637
ED_-GRI-5b13fbe2-43
0.635
PET-UNK-d9de6a0b-1
0.635
PET-UNK-0cc03aae-1
0.635
MIC-UNK-5d22d78d-2
0.635
ED_-GRI-5b13fbe2-42
0.635
EDG-MED-4c68219f-16
0.632
ED_-GRI-5b13fbe2-41
0.632
ED_-GRI-5b13fbe2-68
0.632
ED_-GRI-5b13fbe2-40
0.632
CHO-MSK-5891c1ff-3
0.630
EDG-MED-4c68219f-9
0.630
ED_-GRI-5b13fbe2-51
0.628
PET-UNK-83d689b6-3
0.627
PET-UNK-3bb57da2-2
0.626
PET-UNK-0cc03aae-5
0.626
MIC-UNK-ddc6ad53-3
0.626
PET-UNK-5d7c542f-4
0.626
PET-UNK-acd70dee-3
0.624
PET-UNK-acd70dee-4
0.624
CHO-MSK-5891c1ff-12
0.622
EDJ-MED-28ec730d-5
0.622
PET-UNK-0cc03aae-4
0.622
EDG-MED-4c68219f-3
0.621
ED_-GRI-5b13fbe2-70
0.621
ED_-GRI-5b13fbe2-30
0.621
ED_-GRI-5b13fbe2-69
0.621
ED_-GRI-5b13fbe2-71
0.621
PET-UNK-4880b143-1
0.621
PET-UNK-49566573-1
0.621
MIC-UNK-5d22d78d-3
0.621
PET-UNK-83d689b6-1
0.620
PET-UNK-83d689b6-2
0.620
EDG-MED-4c68219f-15
0.619
PET-UNK-0cc03aae-3
0.619
CHO-MSK-5891c1ff-6
0.618
EDG-MED-4c68219f-18
0.618
PET-UNK-83d689b6-4
0.617
ED_-GRI-5b13fbe2-47
0.615
MIC-UNK-5d22d78d-4
0.615
PET-UNK-e5587e5d-1
0.615
MIC-UNK-ddc6ad53-2
0.615
EDG-MED-4c68219f-2
0.615
PET-UNK-49566573-2
0.613
PET-UNK-5d7c542f-3
0.610
PET-UNK-d9de6a0b-2
0.610
CHO-MSK-5891c1ff-5
0.610
ED_-GRI-5b13fbe2-11
0.610
ED_-GRI-5b13fbe2-57
0.608
ED_-GRI-5b13fbe2-25
0.608
CHO-MSK-5891c1ff-7
0.607
PET-UNK-3bb57da2-4
0.605
ED_-GRI-5b13fbe2-59
0.605
PET-UNK-0cc03aae-2
0.605
PET-UNK-acd70dee-2
0.605
ED_-GRI-5b13fbe2-33
0.605
ED_-GRI-5b13fbe2-48
0.605
ED_-GRI-5b13fbe2-53
0.605
EDJ-MED-28ec730d-4
0.605
ED_-GRI-5b13fbe2-29
0.605
ED_-GRI-5b13fbe2-8
0.603
ED_-GRI-5b13fbe2-21
0.602
ED_-GRI-5b13fbe2-56
0.602
ED_-GRI-5b13fbe2-20
0.602
ED_-GRI-5b13fbe2-22
0.602
ED_-GRI-5b13fbe2-19
0.598
MIC-UNK-d58dbb53-1
0.595
PET-UNK-5d7c542f-5
0.595
PET-UNK-acd70dee-6
0.595
ED_-GRI-5b13fbe2-39
0.595
EDG-MED-0e5afe9d-3
0.595
EDJ-MED-d08626de-1
0.595
PET-UNK-29afea89-2
0.595
EDJ-MED-d08626de-2
0.595
ED_-GRI-5b13fbe2-73
0.593
DAR-DIA-e7614d05-2
0.593
ALP-POS-93b3621f-1
0.593
DAR-DIA-e7614d05-3
0.593