Molecular Properties | |
SMILES: | NCC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1 |
MW: | 479.15 |
Fraction sp3: | 0.26 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 140.93 |
cLogP: | 2.78 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ED_-GRI-5b13fbe2-3
0.798
ED_-GRI-5b13fbe2-4
0.798
ED_-GRI-5b13fbe2-5
0.798
ED_-GRI-5b13fbe2-40
0.760
ED_-GRI-5b13fbe2-41
0.760
ED_-GRI-5b13fbe2-68
0.743
ED_-GRI-5b13fbe2-42
0.713
ED_-GRI-5b13fbe2-43
0.713
ED_-GRI-5b13fbe2-47
0.706
EDG-MED-4c68219f-8
0.705
ED_-GRI-5b13fbe2-10
0.704
EDG-MED-4c68219f-6
0.698
EDG-MED-4c68219f-10
0.698
ED_-GRI-5b13fbe2-73
0.693
ED_-GRI-5b13fbe2-49
0.689
ED_-GRI-5b13fbe2-56
0.687
EDG-MED-4c68219f-2
0.687
EDG-MED-4c68219f-12
0.682
RAL-THA-58fba2bc-2
0.682
PET-UNK-824b5c6a-1
0.679
RAL-THA-58fba2bc-4
0.667
MIC-UNK-ddc6ad53-1
0.667
ED_-GRI-5b13fbe2-72
0.667
ED_-GRI-5b13fbe2-29
0.664
PET-UNK-3bb57da2-3
0.661
PET-UNK-824b5c6a-2
0.661
PET-UNK-5d7c542f-4
0.658
PET-UNK-3bb57da2-1
0.655
MIC-UNK-5d22d78d-1
0.655
ED_-GRI-5b13fbe2-69
0.652
ED_-GRI-5b13fbe2-71
0.652
ED_-GRI-5b13fbe2-70
0.652
ED_-GRI-5b13fbe2-48
0.649
EDG-MED-4c68219f-16
0.649
ED_-GRI-5b13fbe2-8
0.647
MIC-UNK-5d22d78d-4
0.646
MIC-UNK-ddc6ad53-3
0.643
PET-UNK-0cc03aae-5
0.643
PET-UNK-acd70dee-1
0.643
PET-UNK-3bb57da2-2
0.643
PET-UNK-acd70dee-5
0.643
PET-UNK-acd70dee-4
0.640
ED_-GRI-5b13fbe2-57
0.638
MIC-UNK-5d22d78d-2
0.637
ED_-GRI-5b13fbe2-30
0.637
PET-UNK-4880b143-1
0.637
PET-UNK-49566573-1
0.637
MIC-UNK-5d22d78d-3
0.637
PET-UNK-0cc03aae-1
0.637
PET-UNK-d9de6a0b-1
0.637
EDJ-MED-28ec730d-4
0.635
ED_-GRI-5b13fbe2-53
0.635
ED_-GRI-5b13fbe2-33
0.635
EDG-MED-4c68219f-15
0.635
CHO-MSK-5891c1ff-9
0.632
MIC-UNK-ddc6ad53-2
0.632
PET-UNK-e5587e5d-1
0.632
PET-UNK-83d689b6-3
0.629
ED_-GRI-5b13fbe2-6
0.628
ED_-GRI-5b13fbe2-18
0.627
ED_-GRI-5b13fbe2-17
0.627
ED_-GRI-5b13fbe2-16
0.627
PET-UNK-5d7c542f-3
0.626
PET-UNK-acd70dee-3
0.626
PET-UNK-d9de6a0b-2
0.626
ED_-GRI-5b13fbe2-11
0.625
ED_-GRI-5b13fbe2-15
0.625
EDJ-MED-28ec730d-5
0.624
PET-UNK-acd70dee-6
0.624
ED_-GRI-5b13fbe2-39
0.624
CHO-MSK-5891c1ff-12
0.624
PET-UNK-5d7c542f-5
0.624
CHO-MSK-5891c1ff-7
0.622
PET-UNK-0cc03aae-3
0.621
PET-UNK-acd70dee-2
0.621
CHO-MSK-5891c1ff-10
0.621
ED_-GRI-5b13fbe2-59
0.621
PET-UNK-3bb57da2-4
0.621
PET-UNK-0cc03aae-2
0.621
ED_-GRI-5b13fbe2-13
0.619
EDG-MED-4c68219f-17
0.619
PET-UNK-83d689b6-4
0.619
PET-UNK-49566573-2
0.615
CHO-MSK-5891c1ff-8
0.615
ED_-GRI-5b13fbe2-34
0.615
ED_-GRI-5b13fbe2-55
0.615
ED_-GRI-5b13fbe2-19
0.613
PET-UNK-29afea89-2
0.611
ED_-GRI-5b13fbe2-28
0.611
EDJ-MED-d08626de-2
0.611
EDG-MED-0e5afe9d-3
0.611
EDJ-MED-d08626de-1
0.611
MIC-UNK-d58dbb53-1
0.610
ED_-GRI-5b13fbe2-25
0.610
ED_-GRI-5b13fbe2-14
0.610
PET-UNK-0cc03aae-4
0.610
PET-UNK-83d689b6-2
0.608
EDG-MED-4c68219f-1
0.606
EDG-MED-4c68219f-7
0.605
CHO-MSK-5891c1ff-3
0.605