Molecular Properties | |
SMILES: | NCCNCCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 484.19 |
Fraction sp3: | 0.36 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 11 |
TPSA: | 107.73 |
cLogP: | 3.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
Unbranched chain
ED_-GRI-5b13fbe2-19
0.869
ED_-GRI-5b13fbe2-29
0.847
PET-UNK-e5587e5d-1
0.808
EDG-MED-4c68219f-10
0.802
ED_-GRI-5b13fbe2-25
0.794
PET-UNK-3bb57da2-3
0.794
ED_-GRI-5b13fbe2-15
0.790
RAL-THA-58fba2bc-4
0.765
ED_-GRI-5b13fbe2-72
0.765
ED_-GRI-5b13fbe2-62
0.764
ED_-GRI-5b13fbe2-30
0.762
PET-UNK-824b5c6a-2
0.758
PET-UNK-3bb57da2-4
0.757
ED_-GRI-5b13fbe2-59
0.757
MIC-UNK-ddc6ad53-2
0.755
PET-UNK-5d7c542f-4
0.752
PET-UNK-4880b143-1
0.745
PET-UNK-0cc03aae-1
0.745
EDG-MED-4c68219f-16
0.743
ED_-GRI-5b13fbe2-33
0.740
PET-UNK-0cc03aae-5
0.735
MIC-UNK-ddc6ad53-3
0.735
PET-UNK-5d7c542f-3
0.731
EDG-MED-4c68219f-6
0.730
ED_-GRI-5b13fbe2-65
0.730
PET-UNK-49566573-1
0.728
PET-UNK-824b5c6a-1
0.727
ED_-GRI-5b13fbe2-40
0.725
ED_-GRI-5b13fbe2-41
0.725
ED_-GRI-5b13fbe2-48
0.724
PET-UNK-0cc03aae-3
0.724
PET-UNK-3bb57da2-1
0.716
RAL-THA-58fba2bc-2
0.713
MIC-UNK-ddc6ad53-1
0.713
EDG-MED-4c68219f-12
0.713
PET-UNK-0cc03aae-4
0.710
ED_-GRI-5b13fbe2-68
0.709
PET-UNK-0cc03aae-2
0.708
CHO-MSK-5891c1ff-3
0.704
PET-UNK-3bb57da2-2
0.702
PET-UNK-49566573-2
0.701
PET-UNK-83d689b6-3
0.701
MIC-UNK-5d22d78d-1
0.699
ED_-GRI-5b13fbe2-69
0.695
ED_-GRI-5b13fbe2-70
0.695
ED_-GRI-5b13fbe2-71
0.695
ED_-GRI-5b13fbe2-42
0.695
ED_-GRI-5b13fbe2-43
0.695
PET-UNK-5d7c542f-5
0.694
CHO-MSK-5891c1ff-12
0.694
EDJ-MED-28ec730d-5
0.694
PET-UNK-83d689b6-4
0.688
ED_-GRI-5b13fbe2-12
0.688
ED_-GRI-5b13fbe2-1
0.688
PET-UNK-acd70dee-1
0.686
PET-UNK-acd70dee-5
0.686
ED_-GRI-5b13fbe2-75
0.681
MIC-UNK-5d22d78d-2
0.679
MIC-UNK-5d22d78d-3
0.679
PET-UNK-d9de6a0b-1
0.679
ED_-GRI-5b13fbe2-11
0.679
PET-UNK-83d689b6-2
0.676
PET-UNK-83d689b6-1
0.676
MIC-UNK-5d22d78d-4
0.673
ED_-GRI-5b13fbe2-47
0.673
EDG-MED-0e5afe9d-3
0.670
EDJ-MED-d08626de-1
0.670
EDJ-MED-d08626de-2
0.670
PET-UNK-29afea89-2
0.670
ED_-GRI-5b13fbe2-56
0.670
PET-UNK-acd70dee-3
0.667
PET-UNK-acd70dee-4
0.667
PET-UNK-d9de6a0b-2
0.667
ED_-GRI-5b13fbe2-34
0.667
ED_-GRI-5b13fbe2-63
0.667
PET-UNK-acd70dee-2
0.661
ED_-GRI-5b13fbe2-53
0.661
EDJ-MED-28ec730d-4
0.661
EDG-MED-4c68219f-15
0.661
CHO-MSK-5891c1ff-10
0.661
CHO-MSK-5891c1ff-6
0.658
CHO-MSK-5891c1ff-8
0.655
EDG-MED-4c68219f-13
0.649
MIC-UNK-d58dbb53-1
0.649
PET-UNK-acd70dee-6
0.649
ED_-GRI-5b13fbe2-14
0.649
ED_-GRI-5b13fbe2-39
0.649
ED_-GRI-5b13fbe2-57
0.649
ED_-GRI-5b13fbe2-28
0.647
ED_-GRI-5b13fbe2-9
0.647
ED_-GRI-5b13fbe2-73
0.646
EDG-MED-4c68219f-11
0.646
ED_-GRI-5b13fbe2-54
0.645
EDG-MED-4c68219f-17
0.643
ED_-GRI-5b13fbe2-13
0.643
EDG-MED-4c68219f-7
0.643
EDG-MED-4c68219f-8
0.643
CHO-MSK-5891c1ff-9
0.643
PET-UNK-824b5c6a-3
0.638
CHO-MSK-5891c1ff-2
0.637