Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCCN(CCO)CCOCCO)CCOc2ccc(Cl)cc21 |
MW: | 529.2 |
Fraction sp3: | 0.41 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 13 |
TPSA: | 113.38 |
cLogP: | 2.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
Unbranched chain
ED_-GRI-5b13fbe2-72
0.780
RAL-THA-58fba2bc-4
0.780
ED_-GRI-5b13fbe2-25
0.774
ED_-GRI-5b13fbe2-19
0.759
EDG-MED-4c68219f-10
0.728
ED_-GRI-5b13fbe2-30
0.726
PET-UNK-0cc03aae-2
0.722
PET-UNK-824b5c6a-2
0.721
PET-UNK-3bb57da2-3
0.721
PET-UNK-0cc03aae-5
0.717
PET-UNK-0cc03aae-4
0.709
EDG-MED-4c68219f-16
0.708
ED_-GRI-5b13fbe2-29
0.706
ED_-GRI-5b13fbe2-59
0.706
PET-UNK-e5587e5d-1
0.704
MIC-UNK-ddc6ad53-3
0.701
PET-UNK-5d7c542f-4
0.701
PET-UNK-49566573-1
0.694
PET-UNK-0cc03aae-1
0.694
PET-UNK-4880b143-1
0.694
CHO-MSK-5891c1ff-12
0.694
EDJ-MED-28ec730d-5
0.694
ED_-GRI-5b13fbe2-15
0.693
PET-UNK-824b5c6a-1
0.692
ED_-GRI-5b13fbe2-33
0.691
PET-UNK-83d689b6-2
0.690
MIC-UNK-ddc6ad53-2
0.688
ED_-GRI-5b13fbe2-8
0.688
PET-UNK-83d689b6-3
0.685
ED_-GRI-5b13fbe2-62
0.684
PET-UNK-5d7c542f-3
0.682
EDG-MED-4c68219f-6
0.679
MIC-UNK-ddc6ad53-1
0.679
EDG-MED-4c68219f-12
0.679
RAL-THA-58fba2bc-2
0.679
ED_-GRI-5b13fbe2-48
0.676
PET-UNK-0cc03aae-3
0.676
PET-UNK-3bb57da2-4
0.676
PET-UNK-83d689b6-4
0.673
PET-UNK-49566573-2
0.670
ED_-GRI-5b13fbe2-34
0.667
PET-UNK-3bb57da2-1
0.667
MIC-UNK-5d22d78d-1
0.667
PET-UNK-5d7c542f-5
0.664
MIC-UNK-5d22d78d-3
0.664
CHO-MSK-5891c1ff-10
0.661
ED_-GRI-5b13fbe2-41
0.661
ED_-GRI-5b13fbe2-68
0.661
ED_-GRI-5b13fbe2-40
0.661
CHO-MSK-5891c1ff-3
0.658
ED_-GRI-5b13fbe2-47
0.658
ED_-GRI-5b13fbe2-56
0.655
PET-UNK-acd70dee-5
0.655
PET-UNK-acd70dee-1
0.655
PET-UNK-3bb57da2-2
0.655
EDG-MED-4c68219f-13
0.650
MIC-UNK-5d22d78d-2
0.649
ED_-GRI-5b13fbe2-71
0.649
PET-UNK-d9de6a0b-1
0.649
ED_-GRI-5b13fbe2-42
0.649
ED_-GRI-5b13fbe2-70
0.649
ED_-GRI-5b13fbe2-43
0.649
ED_-GRI-5b13fbe2-69
0.649
PET-UNK-83d689b6-1
0.647
EDJ-MED-28ec730d-4
0.646
ED_-GRI-5b13fbe2-53
0.646
EDG-MED-4c68219f-15
0.646
ED_-GRI-5b13fbe2-1
0.644
EDG-MED-4c68219f-17
0.643
EDG-MED-4c68219f-7
0.643
MIC-UNK-5d22d78d-4
0.643
ED_-GRI-5b13fbe2-65
0.642
ED_-GRI-5b13fbe2-20
0.641
ED_-GRI-5b13fbe2-21
0.641
ED_-GRI-5b13fbe2-22
0.641
PET-UNK-29afea89-2
0.638
EDJ-MED-d08626de-2
0.638
EDJ-MED-d08626de-1
0.638
EDG-MED-0e5afe9d-3
0.638
PET-UNK-acd70dee-3
0.637
PET-UNK-acd70dee-4
0.637
PET-UNK-d9de6a0b-2
0.637
ED_-GRI-5b13fbe2-11
0.636
ED_-GRI-5b13fbe2-14
0.635
EDG-MED-4c68219f-11
0.632
PET-UNK-acd70dee-2
0.632
CHO-MSK-5891c1ff-6
0.630
ED_-GRI-5b13fbe2-13
0.629
EDG-MED-4c68219f-8
0.629
CHO-MSK-5891c1ff-9
0.629
CHO-MSK-5891c1ff-8
0.626
CHO-MSK-5891c1ff-2
0.624
CHO-MSK-5891c1ff-11
0.624
ED_-GRI-5b13fbe2-39
0.621
ED_-GRI-5b13fbe2-57
0.621
PET-UNK-acd70dee-6
0.621
MIC-UNK-d58dbb53-1
0.621
EDG-MED-4c68219f-3
0.620
MIC-UNK-d58dbb53-3
0.619
ED_-GRI-5b13fbe2-73
0.619