Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCn2cc(NC3CC3)cn2)CCOc2ccc(Cl)cc21 |
MW: | 547.2 |
Fraction sp3: | 0.34 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 11 |
TPSA: | 99.53 |
cLogP: | 5.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
Unbranched chain
ED_-GRI-5b13fbe2-62
0.706
ED_-GRI-5b13fbe2-29
0.698
PET-UNK-e5587e5d-1
0.696
ED_-GRI-5b13fbe2-65
0.691
PET-UNK-3bb57da2-4
0.684
PET-UNK-3bb57da2-3
0.681
ED_-GRI-5b13fbe2-8
0.681
ED_-GRI-5b13fbe2-19
0.675
PET-UNK-0cc03aae-1
0.672
ED_-GRI-5b13fbe2-15
0.672
MIC-UNK-ddc6ad53-2
0.667
EDG-MED-4c68219f-10
0.658
RAL-THA-58fba2bc-4
0.658
ED_-GRI-5b13fbe2-72
0.658
EDG-MED-4c68219f-16
0.655
PET-UNK-824b5c6a-2
0.652
MIC-UNK-5d22d78d-1
0.647
ED_-GRI-5b13fbe2-25
0.645
PET-UNK-4880b143-1
0.644
ED_-GRI-5b13fbe2-30
0.644
PET-UNK-83d689b6-1
0.642
PET-UNK-0cc03aae-3
0.642
CHO-MSK-5891c1ff-3
0.639
PET-UNK-5d7c542f-4
0.636
PET-UNK-0cc03aae-5
0.636
MIC-UNK-ddc6ad53-3
0.636
PET-UNK-5d7c542f-3
0.633
PET-UNK-3bb57da2-1
0.632
PET-UNK-49566573-1
0.630
ED_-GRI-5b13fbe2-59
0.628
ED_-GRI-5b13fbe2-33
0.628
ED_-GRI-5b13fbe2-48
0.628
PET-UNK-824b5c6a-1
0.626
ED_-GRI-5b13fbe2-27
0.626
MIC-UNK-5d22d78d-4
0.625
CHO-MSK-5891c1ff-8
0.623
PET-UNK-49566573-2
0.623
PET-UNK-5d7c542f-5
0.618
PET-UNK-0cc03aae-4
0.618
MIC-UNK-d58dbb53-1
0.618
ED_-GRI-5b13fbe2-70
0.617
PET-UNK-d9de6a0b-1
0.617
ED_-GRI-5b13fbe2-69
0.617
ED_-GRI-5b13fbe2-71
0.617
RAL-THA-58fba2bc-2
0.615
EDG-MED-4c68219f-6
0.615
MIC-UNK-ddc6ad53-1
0.615
EDG-MED-4c68219f-12
0.615
PET-UNK-0cc03aae-2
0.615
ED_-GRI-5b13fbe2-68
0.613
PET-UNK-83d689b6-3
0.610
PET-UNK-3bb57da2-2
0.608
PET-UNK-acd70dee-5
0.608
PET-UNK-d9de6a0b-2
0.607
ED_-GRI-5b13fbe2-11
0.606
EDJ-MED-28ec730d-5
0.605
ED_-GRI-5b13fbe2-39
0.605
CHO-MSK-5891c1ff-12
0.605
CHO-MSK-5891c1ff-6
0.602
ED_-GRI-5b13fbe2-1
0.602
ED_-GRI-5b13fbe2-12
0.602
ED_-GRI-5b13fbe2-41
0.600
PET-UNK-83d689b6-4
0.600
ED_-GRI-5b13fbe2-40
0.600
ED_-GRI-5b13fbe2-58
0.600
ED_-GRI-5b13fbe2-20
0.598
ED_-GRI-5b13fbe2-22
0.598
CHO-MSK-5891c1ff-1
0.598
ED_-GRI-5b13fbe2-21
0.598
PET-UNK-acd70dee-1
0.595
ED_-GRI-5b13fbe2-46
0.594
PET-UNK-acd70dee-3
0.593
PET-UNK-824b5c6a-3
0.593
ED_-GRI-5b13fbe2-60
0.591
MIC-UNK-d58dbb53-3
0.591
PET-UNK-83d689b6-2
0.591
ED_-GRI-5b13fbe2-43
0.590
ED_-GRI-5b13fbe2-42
0.590
MIC-UNK-5d22d78d-2
0.590
MIC-UNK-5d22d78d-3
0.590
CHO-MSK-5891c1ff-10
0.589
PET-UNK-acd70dee-2
0.589
CHO-MSK-5891c1ff-9
0.587
ED_-GRI-5b13fbe2-13
0.587
ED_-GRI-5b13fbe2-67
0.587
ED_-GRI-5b13fbe2-63
0.586
ED_-GRI-5b13fbe2-51
0.586
ED_-GRI-5b13fbe2-56
0.586
ED_-GRI-5b13fbe2-47
0.585
ED_-GRI-5b13fbe2-34
0.585
ED_-GRI-5b13fbe2-31
0.583
ED_-GRI-5b13fbe2-36
0.581
PET-UNK-acd70dee-4
0.581
PET-UNK-acd70dee-6
0.579
ED_-GRI-5b13fbe2-14
0.579
ED_-GRI-5b13fbe2-24
0.579
ED_-GRI-5b13fbe2-50
0.578
EDG-MED-0e5afe9d-3
0.578
EDJ-MED-d08626de-1
0.578
PET-UNK-29afea89-2
0.578