Molecular Properties | |
SMILES: | O=C1CN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCN1 |
MW: | 480.16 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 92.79 |
cLogP: | 2.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ED_-GRI-5b13fbe2-11
0.728
CHO-MSK-5891c1ff-3
0.723
ED_-GRI-5b13fbe2-65
0.718
ED_-GRI-5b13fbe2-27
0.717
ED_-GRI-5b13fbe2-72
0.701
EDG-MED-4c68219f-10
0.701
RAL-THA-58fba2bc-4
0.701
PET-UNK-83d689b6-1
0.696
PET-UNK-824b5c6a-2
0.694
PET-UNK-3bb57da2-3
0.694
ED_-GRI-5b13fbe2-23
0.694
CHO-MSK-5891c1ff-6
0.692
MIC-UNK-ddc6ad53-3
0.691
PET-UNK-0cc03aae-1
0.685
EDG-MED-4c68219f-16
0.682
PET-UNK-5d7c542f-4
0.676
PET-UNK-0cc03aae-5
0.676
PET-UNK-49566573-2
0.675
ED_-GRI-5b13fbe2-30
0.670
PET-UNK-4880b143-1
0.670
PET-UNK-49566573-1
0.670
PET-UNK-824b5c6a-1
0.667
PET-UNK-3bb57da2-4
0.667
PET-UNK-0cc03aae-2
0.667
PET-UNK-e5587e5d-1
0.664
MIC-UNK-ddc6ad53-2
0.664
ED_-GRI-5b13fbe2-62
0.661
PET-UNK-5d7c542f-3
0.658
CHO-MSK-5891c1ff-12
0.655
EDJ-MED-28ec730d-5
0.655
MIC-UNK-ddc6ad53-1
0.655
EDG-MED-4c68219f-6
0.655
EDG-MED-4c68219f-12
0.655
RAL-THA-58fba2bc-2
0.655
ED_-GRI-5b13fbe2-46
0.653
ED_-GRI-5b13fbe2-29
0.652
ED_-GRI-5b13fbe2-33
0.652
ED_-GRI-5b13fbe2-48
0.652
ED_-GRI-5b13fbe2-59
0.652
PET-UNK-0cc03aae-3
0.652
ED_-GRI-5b13fbe2-56
0.647
PET-UNK-83d689b6-3
0.647
PET-UNK-acd70dee-3
0.643
PET-UNK-3bb57da2-1
0.643
MIC-UNK-5d22d78d-1
0.643
ED_-GRI-5b13fbe2-25
0.641
ED_-GRI-5b13fbe2-39
0.641
ED_-GRI-5b13fbe2-57
0.641
PET-UNK-5d7c542f-5
0.641
PET-UNK-0cc03aae-4
0.641
MIC-UNK-5d22d78d-2
0.640
PET-UNK-83d689b6-2
0.639
CHO-MSK-5891c1ff-10
0.638
ED_-GRI-5b13fbe2-40
0.637
ED_-GRI-5b13fbe2-41
0.637
ED_-GRI-5b13fbe2-68
0.637
EDG-MED-4c68219f-17
0.636
PET-UNK-83d689b6-4
0.636
ED_-GRI-5b13fbe2-8
0.636
ED_-GRI-5b13fbe2-58
0.633
PET-UNK-3bb57da2-2
0.632
PET-UNK-acd70dee-5
0.632
PET-UNK-acd70dee-1
0.632
ED_-GRI-5b13fbe2-19
0.630
ED_-GRI-5b13fbe2-15
0.628
ED_-GRI-5b13fbe2-28
0.627
ED_-GRI-5b13fbe2-42
0.626
ED_-GRI-5b13fbe2-69
0.626
ED_-GRI-5b13fbe2-71
0.626
ED_-GRI-5b13fbe2-70
0.626
ED_-GRI-5b13fbe2-43
0.626
MIC-UNK-5d22d78d-3
0.626
PET-UNK-d9de6a0b-1
0.626
ED_-GRI-5b13fbe2-35
0.626
ED_-GRI-5b13fbe2-73
0.625
EDG-MED-4c68219f-15
0.624
EDJ-MED-28ec730d-4
0.624
ED_-GRI-5b13fbe2-53
0.624
PET-UNK-acd70dee-2
0.624
ED_-GRI-5b13fbe2-38
0.623
ED_-GRI-5b13fbe2-1
0.623
EDG-MED-4c68219f-8
0.622
MIC-UNK-5d22d78d-4
0.621
ED_-GRI-5b13fbe2-47
0.621
ED_-GRI-5b13fbe2-20
0.620
ED_-GRI-5b13fbe2-51
0.620
ED_-GRI-5b13fbe2-21
0.620
ED_-GRI-5b13fbe2-22
0.620
ED_-GRI-5b13fbe2-34
0.618
PET-UNK-d9de6a0b-2
0.615
PET-UNK-acd70dee-4
0.615
CHO-MSK-5891c1ff-7
0.612
ED_-GRI-5b13fbe2-10
0.610
ED_-GRI-5b13fbe2-12
0.610
ED_-GRI-5b13fbe2-13
0.608
EDG-MED-4c68219f-2
0.607
CHO-MSK-5891c1ff-1
0.607
ED_-GRI-5b13fbe2-63
0.606
CHO-MSK-5891c1ff-8
0.605
ED_-GRI-5b13fbe2-14
0.600