Molecular Properties | |
SMILES: | NCc1cnn2c1CN(CCCO[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2 |
MW: | 546.21 |
Fraction sp3: | 0.34 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 107.53 |
cLogP: | 4.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
ED_-GRI-5b13fbe2-23
0.888
EDG-MED-4c68219f-10
0.675
ED_-GRI-5b13fbe2-11
0.661
ED_-GRI-5b13fbe2-72
0.647
RAL-THA-58fba2bc-4
0.647
CHO-MSK-5891c1ff-3
0.642
PET-UNK-3bb57da2-3
0.641
PET-UNK-824b5c6a-2
0.641
PET-UNK-49566573-2
0.639
PET-UNK-5d7c542f-4
0.639
ED_-GRI-5b13fbe2-63
0.638
EDG-MED-4c68219f-6
0.632
ED_-GRI-5b13fbe2-54
0.632
ED_-GRI-5b13fbe2-29
0.631
EDG-MED-4c68219f-16
0.630
ED_-GRI-5b13fbe2-8
0.629
PET-UNK-0cc03aae-5
0.625
MIC-UNK-ddc6ad53-3
0.625
ED_-GRI-5b13fbe2-31
0.623
PET-UNK-49566573-1
0.620
PET-UNK-4880b143-1
0.620
PET-UNK-0cc03aae-1
0.620
ED_-GRI-5b13fbe2-30
0.620
PET-UNK-83d689b6-1
0.619
EDG-MED-4c68219f-12
0.619
RAL-THA-58fba2bc-2
0.619
ED_-GRI-5b13fbe2-33
0.618
CHO-MSK-5891c1ff-10
0.618
PET-UNK-3bb57da2-4
0.618
ED_-GRI-5b13fbe2-59
0.618
CHO-MSK-5891c1ff-6
0.617
ED_-GRI-5b13fbe2-40
0.617
ED_-GRI-5b13fbe2-41
0.617
ED_-GRI-5b13fbe2-65
0.615
PET-UNK-824b5c6a-1
0.615
MIC-UNK-ddc6ad53-2
0.615
PET-UNK-e5587e5d-1
0.615
PET-UNK-acd70dee-1
0.612
PET-UNK-5d7c542f-3
0.610
ED_-GRI-5b13fbe2-28
0.609
PET-UNK-3bb57da2-1
0.608
MIC-UNK-5d22d78d-3
0.607
PET-UNK-83d689b6-2
0.606
MIC-UNK-ddc6ad53-1
0.605
PET-UNK-0cc03aae-2
0.605
PET-UNK-0cc03aae-3
0.605
ED_-GRI-5b13fbe2-48
0.605
ED_-GRI-5b13fbe2-68
0.603
ED_-GRI-5b13fbe2-56
0.602
PET-UNK-83d689b6-3
0.600
PET-UNK-3bb57da2-2
0.598
ED_-GRI-5b13fbe2-46
0.597
ED_-GRI-5b13fbe2-15
0.597
CHO-MSK-5891c1ff-12
0.595
EDJ-MED-28ec730d-5
0.595
ED_-GRI-5b13fbe2-25
0.595
PET-UNK-5d7c542f-5
0.595
PET-UNK-0cc03aae-4
0.595
MIC-UNK-5d22d78d-1
0.595
ED_-GRI-5b13fbe2-69
0.593
ED_-GRI-5b13fbe2-71
0.593
ED_-GRI-5b13fbe2-70
0.593
ED_-GRI-5b13fbe2-43
0.593
ED_-GRI-5b13fbe2-42
0.593
ED_-GRI-5b13fbe2-27
0.593
ED_-GRI-5b13fbe2-1
0.592
EDJ-MED-28ec730d-4
0.592
ED_-GRI-5b13fbe2-53
0.592
EDG-MED-4c68219f-15
0.592
PET-UNK-83d689b6-4
0.591
ED_-GRI-5b13fbe2-19
0.586
PET-UNK-acd70dee-5
0.585
ED_-GRI-5b13fbe2-9
0.583
ED_-GRI-5b13fbe2-14
0.583
ED_-GRI-5b13fbe2-73
0.581
MIC-UNK-5d22d78d-2
0.581
PET-UNK-d9de6a0b-1
0.581
ED_-GRI-5b13fbe2-12
0.580
EDG-MED-4c68219f-18
0.580
PET-UNK-acd70dee-2
0.579
ED_-GRI-5b13fbe2-67
0.579
EDG-MED-4c68219f-8
0.578
EDG-MED-4c68219f-17
0.578
ED_-GRI-5b13fbe2-62
0.577
EDG-MED-4c68219f-2
0.577
ED_-GRI-5b13fbe2-47
0.576
MIC-UNK-5d22d78d-4
0.576
ED_-GRI-5b13fbe2-34
0.576
CHO-MSK-5891c1ff-8
0.575
CHO-MSK-5891c1ff-11
0.574
PET-UNK-acd70dee-3
0.571
PET-UNK-acd70dee-4
0.571
PET-UNK-d9de6a0b-2
0.571
ED_-GRI-5b13fbe2-57
0.570
EDG-MED-4c68219f-11
0.569
ED_-GRI-5b13fbe2-75
0.568
ED_-GRI-5b13fbe2-4
0.568
ED_-GRI-5b13fbe2-10
0.568
ED_-GRI-5b13fbe2-3
0.568
ED_-GRI-5b13fbe2-5
0.568