Molecular Properties | |
SMILES: | CN1CCc2nnc(NCCO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2C1 |
MW: | 544.2 |
Fraction sp3: | 0.31 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 101.5 |
cLogP: | 4.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
EDG-MED-4c68219f-16
0.667
PET-UNK-49566573-1
0.655
PET-UNK-0cc03aae-1
0.655
ED_-GRI-5b13fbe2-48
0.653
PET-UNK-3bb57da2-3
0.650
PET-UNK-824b5c6a-2
0.650
PET-UNK-49566573-2
0.648
ED_-GRI-5b13fbe2-30
0.642
PET-UNK-4880b143-1
0.642
ED_-GRI-5b13fbe2-72
0.641
EDG-MED-4c68219f-10
0.641
RAL-THA-58fba2bc-4
0.641
PET-UNK-0cc03aae-3
0.639
ED_-GRI-5b13fbe2-33
0.639
PET-UNK-824b5c6a-1
0.638
PET-UNK-e5587e5d-1
0.636
MIC-UNK-ddc6ad53-3
0.633
ED_-GRI-5b13fbe2-25
0.629
PET-UNK-3bb57da2-4
0.626
ED_-GRI-5b13fbe2-59
0.626
PET-UNK-83d689b6-4
0.624
CHO-MSK-5891c1ff-3
0.624
ED_-GRI-5b13fbe2-56
0.622
PET-UNK-83d689b6-3
0.621
PET-UNK-0cc03aae-5
0.620
PET-UNK-5d7c542f-4
0.620
PET-UNK-5d7c542f-3
0.618
ED_-GRI-5b13fbe2-11
0.617
PET-UNK-3bb57da2-1
0.617
PET-UNK-0cc03aae-4
0.616
PET-UNK-83d689b6-1
0.614
EDG-MED-4c68219f-6
0.613
ED_-GRI-5b13fbe2-29
0.613
PET-UNK-0cc03aae-2
0.613
CHO-MSK-5891c1ff-6
0.612
ED_-GRI-5b13fbe2-68
0.612
ED_-GRI-5b13fbe2-65
0.611
MIC-UNK-ddc6ad53-2
0.610
PET-UNK-acd70dee-1
0.607
CHO-MSK-5891c1ff-12
0.603
EDJ-MED-28ec730d-5
0.603
PET-UNK-83d689b6-2
0.602
ED_-GRI-5b13fbe2-1
0.600
EDG-MED-4c68219f-12
0.600
CHO-MSK-5891c1ff-10
0.600
MIC-UNK-ddc6ad53-1
0.600
RAL-THA-58fba2bc-2
0.600
ED_-GRI-5b13fbe2-40
0.598
ED_-GRI-5b13fbe2-41
0.598
ED_-GRI-5b13fbe2-34
0.595
ED_-GRI-5b13fbe2-31
0.594
ED_-GRI-5b13fbe2-19
0.594
PET-UNK-3bb57da2-2
0.593
ED_-GRI-5b13fbe2-15
0.592
PET-UNK-d9de6a0b-2
0.592
PET-UNK-acd70dee-3
0.592
ED_-GRI-5b13fbe2-36
0.591
PET-UNK-5d7c542f-5
0.591
MIC-UNK-5d22d78d-1
0.590
ED_-GRI-5b13fbe2-60
0.590
MIC-UNK-5d22d78d-2
0.589
ED_-GRI-5b13fbe2-27
0.588
ED_-GRI-5b13fbe2-75
0.587
ED_-GRI-5b13fbe2-8
0.586
ED_-GRI-5b13fbe2-63
0.585
ED_-GRI-5b13fbe2-62
0.585
PET-UNK-acd70dee-5
0.581
PET-UNK-acd70dee-4
0.579
ED_-GRI-5b13fbe2-38
0.579
PET-UNK-acd70dee-6
0.578
ED_-GRI-5b13fbe2-73
0.577
PET-UNK-d9de6a0b-1
0.576
ED_-GRI-5b13fbe2-69
0.576
MIC-UNK-5d22d78d-3
0.576
ED_-GRI-5b13fbe2-42
0.576
ED_-GRI-5b13fbe2-71
0.576
ED_-GRI-5b13fbe2-70
0.576
ED_-GRI-5b13fbe2-43
0.576
ED_-GRI-5b13fbe2-10
0.576
ED_-GRI-5b13fbe2-12
0.576
PET-UNK-acd70dee-2
0.575
EDG-MED-4c68219f-7
0.574
CHO-MSK-5891c1ff-9
0.574
EDG-MED-4c68219f-8
0.574
MIC-UNK-5d22d78d-4
0.571
ED_-GRI-5b13fbe2-47
0.571
ED_-GRI-5b13fbe2-23
0.571
ED_-GRI-5b13fbe2-28
0.569
ED_-GRI-5b13fbe2-46
0.569
ED_-GRI-5b13fbe2-49
0.568
EDG-MED-4c68219f-5
0.566
ED_-GRI-5b13fbe2-14
0.566
MIC-UNK-d58dbb53-1
0.566
ED_-GRI-5b13fbe2-39
0.566
ED_-GRI-5b13fbe2-52
0.565
ED_-GRI-5b13fbe2-58
0.564
EDG-MED-4c68219f-18
0.564
EDJ-MED-d08626de-2
0.563
EDG-MED-0e5afe9d-3
0.563
PET-UNK-29afea89-2
0.563