Molecular Properties | |
SMILES: | Nc1c(C2=CCNCC2)cnn1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 544.2 |
Fraction sp3: | 0.28 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 116.32 |
cLogP: | 4.38 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
EDG-MED-4c68219f-10
0.650
ED_-GRI-5b13fbe2-72
0.636
EDG-MED-4c68219f-6
0.636
RAL-THA-58fba2bc-4
0.636
PET-UNK-83d689b6-1
0.635
CHO-MSK-5891c1ff-3
0.632
PET-UNK-824b5c6a-2
0.630
PET-UNK-3bb57da2-3
0.630
PET-UNK-5d7c542f-4
0.628
MIC-UNK-ddc6ad53-3
0.628
ED_-GRI-5b13fbe2-31
0.626
ED_-GRI-5b13fbe2-11
0.625
PET-UNK-3bb57da2-1
0.625
ED_-GRI-5b13fbe2-28
0.624
PET-UNK-4880b143-1
0.623
PET-UNK-0cc03aae-1
0.623
PET-UNK-0cc03aae-2
0.621
EDG-MED-4c68219f-16
0.620
ED_-GRI-5b13fbe2-27
0.619
PET-UNK-e5587e5d-1
0.618
PET-UNK-0cc03aae-5
0.615
ED_-GRI-5b13fbe2-30
0.610
PET-UNK-49566573-1
0.610
EDG-MED-4c68219f-12
0.608
RAL-THA-58fba2bc-2
0.608
ED_-GRI-5b13fbe2-29
0.608
CHO-MSK-5891c1ff-6
0.608
ED_-GRI-5b13fbe2-65
0.606
PET-UNK-824b5c6a-1
0.605
MIC-UNK-ddc6ad53-2
0.605
ED_-GRI-5b13fbe2-62
0.605
PET-UNK-49566573-2
0.603
ED_-GRI-5b13fbe2-34
0.603
PET-UNK-5d7c542f-3
0.600
EDJ-MED-28ec730d-5
0.598
PET-UNK-0cc03aae-4
0.598
CHO-MSK-5891c1ff-12
0.598
MIC-UNK-5d22d78d-2
0.597
ED_-GRI-5b13fbe2-48
0.595
CHO-MSK-5891c1ff-10
0.595
PET-UNK-3bb57da2-4
0.595
ED_-GRI-5b13fbe2-59
0.595
PET-UNK-0cc03aae-3
0.595
ED_-GRI-5b13fbe2-33
0.595
MIC-UNK-ddc6ad53-1
0.595
ED_-GRI-5b13fbe2-58
0.594
ED_-GRI-5b13fbe2-8
0.594
ED_-GRI-5b13fbe2-40
0.593
ED_-GRI-5b13fbe2-68
0.593
ED_-GRI-5b13fbe2-41
0.593
ED_-GRI-5b13fbe2-63
0.593
ED_-GRI-5b13fbe2-20
0.592
ED_-GRI-5b13fbe2-22
0.592
ED_-GRI-5b13fbe2-21
0.592
PET-UNK-83d689b6-3
0.591
PET-UNK-acd70dee-1
0.589
ED_-GRI-5b13fbe2-15
0.588
ED_-GRI-5b13fbe2-25
0.586
PET-UNK-5d7c542f-5
0.586
MIC-UNK-5d22d78d-1
0.585
ED_-GRI-5b13fbe2-69
0.584
ED_-GRI-5b13fbe2-71
0.584
ED_-GRI-5b13fbe2-70
0.584
ED_-GRI-5b13fbe2-43
0.584
ED_-GRI-5b13fbe2-42
0.584
PET-UNK-83d689b6-4
0.581
ED_-GRI-5b13fbe2-56
0.580
ED_-GRI-5b13fbe2-23
0.579
ED_-GRI-5b13fbe2-19
0.577
ED_-GRI-5b13fbe2-46
0.577
PET-UNK-3bb57da2-2
0.576
PET-UNK-acd70dee-5
0.576
ED_-GRI-5b13fbe2-54
0.576
ED_-GRI-5b13fbe2-60
0.574
CHO-MSK-5891c1ff-7
0.573
ED_-GRI-5b13fbe2-73
0.573
PET-UNK-83d689b6-2
0.573
ED_-GRI-5b13fbe2-10
0.571
MIC-UNK-5d22d78d-3
0.571
PET-UNK-d9de6a0b-1
0.571
ED_-GRI-5b13fbe2-53
0.570
EDG-MED-4c68219f-15
0.570
EDJ-MED-28ec730d-4
0.570
ED_-GRI-5b13fbe2-51
0.568
EDG-MED-4c68219f-2
0.568
ED_-GRI-5b13fbe2-47
0.567
MIC-UNK-5d22d78d-4
0.567
CHO-MSK-5891c1ff-8
0.566
ED_-GRI-5b13fbe2-38
0.563
PET-UNK-acd70dee-4
0.562
PET-UNK-d9de6a0b-2
0.562
PET-UNK-acd70dee-3
0.562
EDG-MED-4c68219f-5
0.562
ED_-GRI-5b13fbe2-57
0.562
ED_-GRI-5b13fbe2-39
0.562
ED_-GRI-5b13fbe2-14
0.562
EDG-MED-4c68219f-11
0.561
ED_-GRI-5b13fbe2-75
0.560
ED_-GRI-5b13fbe2-1
0.560
ED_-GRI-5b13fbe2-12
0.560