Molecular Properties | |
SMILES: | NCc1cnn2c1CN(CCO[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2 |
MW: | 532.2 |
Fraction sp3: | 0.32 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 107.53 |
cLogP: | 3.69 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ED_-GRI-5b13fbe2-38
0.888
ED_-GRI-5b13fbe2-11
0.723
ED_-GRI-5b13fbe2-31
0.694
EDG-MED-4c68219f-10
0.681
CHO-MSK-5891c1ff-3
0.661
RAL-THA-58fba2bc-4
0.652
ED_-GRI-5b13fbe2-72
0.652
PET-UNK-83d689b6-1
0.650
PET-UNK-3bb57da2-3
0.647
PET-UNK-824b5c6a-2
0.647
PET-UNK-49566573-2
0.645
PET-UNK-5d7c542f-4
0.644
ED_-GRI-5b13fbe2-29
0.636
EDG-MED-4c68219f-16
0.636
CHO-MSK-5891c1ff-6
0.635
ED_-GRI-5b13fbe2-8
0.634
MIC-UNK-ddc6ad53-3
0.630
PET-UNK-0cc03aae-5
0.630
ED_-GRI-5b13fbe2-28
0.626
PET-UNK-4880b143-1
0.625
ED_-GRI-5b13fbe2-30
0.625
PET-UNK-49566573-1
0.625
PET-UNK-0cc03aae-1
0.625
EDG-MED-4c68219f-6
0.624
ED_-GRI-5b13fbe2-59
0.623
ED_-GRI-5b13fbe2-33
0.623
PET-UNK-3bb57da2-4
0.623
ED_-GRI-5b13fbe2-40
0.622
ED_-GRI-5b13fbe2-41
0.622
ED_-GRI-5b13fbe2-27
0.621
PET-UNK-824b5c6a-1
0.621
ED_-GRI-5b13fbe2-65
0.620
MIC-UNK-ddc6ad53-2
0.620
PET-UNK-e5587e5d-1
0.620
ED_-GRI-5b13fbe2-63
0.618
PET-UNK-5d7c542f-3
0.615
ED_-GRI-5b13fbe2-46
0.614
PET-UNK-3bb57da2-1
0.613
PET-UNK-83d689b6-2
0.611
RAL-THA-58fba2bc-2
0.610
MIC-UNK-ddc6ad53-1
0.610
EDG-MED-4c68219f-12
0.610
CHO-MSK-5891c1ff-10
0.610
PET-UNK-0cc03aae-2
0.610
PET-UNK-0cc03aae-3
0.610
ED_-GRI-5b13fbe2-48
0.610
ED_-GRI-5b13fbe2-68
0.608
ED_-GRI-5b13fbe2-56
0.606
PET-UNK-83d689b6-3
0.605
PET-UNK-3bb57da2-2
0.603
PET-UNK-acd70dee-1
0.603
ED_-GRI-5b13fbe2-15
0.602
ED_-GRI-5b13fbe2-54
0.600
CHO-MSK-5891c1ff-12
0.600
PET-UNK-0cc03aae-4
0.600
ED_-GRI-5b13fbe2-25
0.600
PET-UNK-5d7c542f-5
0.600
MIC-UNK-5d22d78d-1
0.600
EDJ-MED-28ec730d-5
0.600
ED_-GRI-5b13fbe2-70
0.598
ED_-GRI-5b13fbe2-71
0.598
ED_-GRI-5b13fbe2-43
0.598
ED_-GRI-5b13fbe2-42
0.598
ED_-GRI-5b13fbe2-69
0.598
MIC-UNK-5d22d78d-3
0.598
ED_-GRI-5b13fbe2-1
0.597
PET-UNK-83d689b6-4
0.595
ED_-GRI-5b13fbe2-34
0.592
ED_-GRI-5b13fbe2-19
0.591
PET-UNK-acd70dee-5
0.590
ED_-GRI-5b13fbe2-9
0.588
ED_-GRI-5b13fbe2-60
0.587
ED_-GRI-5b13fbe2-73
0.586
MIC-UNK-5d22d78d-2
0.585
PET-UNK-d9de6a0b-1
0.585
EDG-MED-4c68219f-15
0.584
EDJ-MED-28ec730d-4
0.584
PET-UNK-acd70dee-2
0.584
ED_-GRI-5b13fbe2-53
0.584
ED_-GRI-5b13fbe2-58
0.584
EDG-MED-4c68219f-17
0.583
EDG-MED-4c68219f-8
0.583
ED_-GRI-5b13fbe2-62
0.581
ED_-GRI-5b13fbe2-47
0.581
MIC-UNK-5d22d78d-4
0.581
ED_-GRI-5b13fbe2-35
0.579
PET-UNK-acd70dee-3
0.576
PET-UNK-acd70dee-4
0.576
PET-UNK-d9de6a0b-2
0.576
ED_-GRI-5b13fbe2-14
0.575
ED_-GRI-5b13fbe2-57
0.575
EDG-MED-4c68219f-11
0.574
EDG-MED-4c68219f-18
0.573
ED_-GRI-5b13fbe2-3
0.573
ED_-GRI-5b13fbe2-4
0.573
ED_-GRI-5b13fbe2-10
0.573
ED_-GRI-5b13fbe2-12
0.573
ED_-GRI-5b13fbe2-5
0.573
ED_-GRI-5b13fbe2-67
0.571
EDG-MED-4c68219f-2
0.569