Molecular Properties | |
SMILES: | NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1 |
MW: | 465.13 |
Fraction sp3: | 0.23 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 140.93 |
cLogP: | 2.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ED_-GRI-5b13fbe2-4
1.000
ED_-GRI-5b13fbe2-5
1.000
ED_-GRI-5b13fbe2-9
0.798
ED_-GRI-5b13fbe2-68
0.775
ED_-GRI-5b13fbe2-42
0.743
ED_-GRI-5b13fbe2-43
0.743
ED_-GRI-5b13fbe2-40
0.740
ED_-GRI-5b13fbe2-41
0.740
EDG-MED-4c68219f-8
0.718
EDG-MED-4c68219f-6
0.712
ED_-GRI-5b13fbe2-73
0.705
ED_-GRI-5b13fbe2-47
0.704
ED_-GRI-5b13fbe2-10
0.702
ED_-GRI-5b13fbe2-56
0.699
EDG-MED-4c68219f-2
0.699
EDG-MED-4c68219f-10
0.695
EDG-MED-4c68219f-12
0.695
RAL-THA-58fba2bc-2
0.695
PET-UNK-824b5c6a-1
0.692
ED_-GRI-5b13fbe2-18
0.692
ED_-GRI-5b13fbe2-17
0.692
ED_-GRI-5b13fbe2-16
0.692
RAL-THA-58fba2bc-4
0.679
MIC-UNK-ddc6ad53-1
0.679
ED_-GRI-5b13fbe2-72
0.679
PET-UNK-3bb57da2-3
0.673
PET-UNK-824b5c6a-2
0.673
PET-UNK-5d7c542f-4
0.670
PET-UNK-3bb57da2-1
0.667
MIC-UNK-5d22d78d-1
0.667
ED_-GRI-5b13fbe2-69
0.664
ED_-GRI-5b13fbe2-71
0.664
ED_-GRI-5b13fbe2-30
0.664
ED_-GRI-5b13fbe2-70
0.664
PET-UNK-49566573-1
0.664
EDG-MED-4c68219f-16
0.661
CHO-MSK-5891c1ff-9
0.658
MIC-UNK-5d22d78d-4
0.658
MIC-UNK-ddc6ad53-3
0.655
PET-UNK-0cc03aae-5
0.655
PET-UNK-acd70dee-1
0.655
PET-UNK-3bb57da2-2
0.655
PET-UNK-acd70dee-5
0.655
PET-UNK-acd70dee-4
0.652
ED_-GRI-5b13fbe2-57
0.649
PET-UNK-d9de6a0b-1
0.649
MIC-UNK-5d22d78d-2
0.649
PET-UNK-4880b143-1
0.649
MIC-UNK-5d22d78d-3
0.649
PET-UNK-0cc03aae-1
0.649
EDJ-MED-28ec730d-4
0.646
ED_-GRI-5b13fbe2-53
0.646
ED_-GRI-5b13fbe2-29
0.646
ED_-GRI-5b13fbe2-33
0.646
ED_-GRI-5b13fbe2-48
0.646
EDG-MED-4c68219f-15
0.646
MIC-UNK-ddc6ad53-2
0.643
PET-UNK-e5587e5d-1
0.643
PET-UNK-83d689b6-3
0.640
ED_-GRI-5b13fbe2-6
0.639
PET-UNK-5d7c542f-3
0.637
PET-UNK-acd70dee-3
0.637
PET-UNK-d9de6a0b-2
0.637
ED_-GRI-5b13fbe2-11
0.636
EDJ-MED-28ec730d-5
0.635
PET-UNK-acd70dee-6
0.635
ED_-GRI-5b13fbe2-39
0.635
CHO-MSK-5891c1ff-12
0.635
CHO-MSK-5891c1ff-7
0.632
PET-UNK-0cc03aae-3
0.632
PET-UNK-acd70dee-2
0.632
CHO-MSK-5891c1ff-10
0.632
ED_-GRI-5b13fbe2-59
0.632
PET-UNK-3bb57da2-4
0.632
PET-UNK-0cc03aae-2
0.632
ED_-GRI-5b13fbe2-8
0.629
ED_-GRI-5b13fbe2-13
0.629
EDG-MED-4c68219f-17
0.629
PET-UNK-83d689b6-4
0.629
EDG-MED-4c68219f-1
0.629
PET-UNK-49566573-2
0.626
CHO-MSK-5891c1ff-8
0.626
ED_-GRI-5b13fbe2-34
0.625
PET-UNK-29afea89-2
0.623
EDJ-MED-d08626de-2
0.623
EDG-MED-0e5afe9d-3
0.623
EDJ-MED-d08626de-1
0.623
ED_-GRI-5b13fbe2-45
0.622
ED_-GRI-5b13fbe2-15
0.622
MIC-UNK-d58dbb53-1
0.621
ED_-GRI-5b13fbe2-25
0.621
ED_-GRI-5b13fbe2-14
0.621
PET-UNK-5d7c542f-5
0.621
PET-UNK-0cc03aae-4
0.621
ED_-GRI-5b13fbe2-36
0.619
ED_-GRI-5b13fbe2-49
0.619
ED_-GRI-5b13fbe2-50
0.619
PET-UNK-83d689b6-2
0.619
EDG-MED-4c68219f-7
0.615
CHO-MSK-5891c1ff-3
0.615