Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCCn2cc(C3CCCN3)nn2)CCOc2ccc(Cl)cc21 |
MW: | 518.18 |
Fraction sp3: | 0.33 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 103.19 |
cLogP: | 4.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-83d689b6-1
0.726
ED_-GRI-5b13fbe2-72
0.673
RAL-THA-58fba2bc-4
0.673
EDG-MED-4c68219f-10
0.658
EDG-MED-4c68219f-16
0.655
CHO-MSK-5891c1ff-3
0.653
PET-UNK-3bb57da2-3
0.652
PET-UNK-824b5c6a-2
0.652
ED_-GRI-5b13fbe2-27
0.651
PET-UNK-49566573-2
0.650
ED_-GRI-5b13fbe2-37
0.649
ED_-GRI-5b13fbe2-11
0.645
EDG-MED-4c68219f-6
0.643
PET-UNK-3bb57da2-4
0.642
MIC-UNK-ddc6ad53-2
0.639
PET-UNK-e5587e5d-1
0.639
PET-UNK-5d7c542f-4
0.636
MIC-UNK-ddc6ad53-3
0.636
PET-UNK-0cc03aae-5
0.636
ED_-GRI-5b13fbe2-31
0.633
MIC-UNK-5d22d78d-1
0.632
EDJ-MED-28ec730d-5
0.631
CHO-MSK-5891c1ff-12
0.631
ED_-GRI-5b13fbe2-30
0.630
PET-UNK-4880b143-1
0.630
PET-UNK-49566573-1
0.630
PET-UNK-0cc03aae-1
0.630
EDG-MED-4c68219f-12
0.629
RAL-THA-58fba2bc-2
0.629
ED_-GRI-5b13fbe2-59
0.628
CHO-MSK-5891c1ff-6
0.627
ED_-GRI-5b13fbe2-60
0.627
PET-UNK-824b5c6a-1
0.626
MIC-UNK-5d22d78d-4
0.625
ED_-GRI-5b13fbe2-63
0.623
CHO-MSK-5891c1ff-8
0.623
PET-UNK-83d689b6-3
0.623
PET-UNK-5d7c542f-3
0.620
ED_-GRI-5b13fbe2-28
0.618
ED_-GRI-5b13fbe2-46
0.618
ED_-GRI-5b13fbe2-25
0.618
ED_-GRI-5b13fbe2-39
0.618
PET-UNK-d9de6a0b-1
0.617
ED_-GRI-5b13fbe2-36
0.617
MIC-UNK-ddc6ad53-1
0.615
ED_-GRI-5b13fbe2-29
0.615
ED_-GRI-5b13fbe2-33
0.615
ED_-GRI-5b13fbe2-48
0.615
CHO-MSK-5891c1ff-10
0.615
EDG-MED-4c68219f-15
0.615
PET-UNK-0cc03aae-2
0.615
PET-UNK-0cc03aae-3
0.615
ED_-GRI-5b13fbe2-68
0.613
PET-UNK-83d689b6-4
0.613
ED_-GRI-5b13fbe2-65
0.612
ED_-GRI-5b13fbe2-56
0.611
ED_-GRI-5b13fbe2-62
0.611
PET-UNK-acd70dee-1
0.608
ED_-GRI-5b13fbe2-19
0.608
PET-UNK-3bb57da2-1
0.605
MIC-UNK-d58dbb53-1
0.605
PET-UNK-5d7c542f-5
0.605
PET-UNK-0cc03aae-4
0.605
ED_-GRI-5b13fbe2-69
0.603
ED_-GRI-5b13fbe2-71
0.603
ED_-GRI-5b13fbe2-70
0.603
PET-UNK-83d689b6-2
0.603
ED_-GRI-5b13fbe2-24
0.603
ED_-GRI-5b13fbe2-13
0.600
ED_-GRI-5b13fbe2-40
0.600
ED_-GRI-5b13fbe2-41
0.600
ED_-GRI-5b13fbe2-61
0.600
ED_-GRI-5b13fbe2-75
0.600
ED_-GRI-5b13fbe2-8
0.600
PET-UNK-3bb57da2-2
0.595
PET-UNK-acd70dee-5
0.595
ED_-GRI-5b13fbe2-35
0.594
ED_-GRI-5b13fbe2-15
0.594
PET-UNK-acd70dee-4
0.593
PET-UNK-d9de6a0b-2
0.593
ED_-GRI-5b13fbe2-26
0.591
ED_-GRI-5b13fbe2-73
0.591
CHO-MSK-5891c1ff-7
0.591
MIC-UNK-d58dbb53-3
0.591
ED_-GRI-5b13fbe2-42
0.590
ED_-GRI-5b13fbe2-43
0.590
MIC-UNK-5d22d78d-3
0.590
MIC-UNK-5d22d78d-2
0.590
ED_-GRI-5b13fbe2-52
0.590
ED_-GRI-5b13fbe2-12
0.589
EDG-MED-4c68219f-18
0.589
EDJ-MED-28ec730d-4
0.589
ED_-GRI-5b13fbe2-53
0.589
EDG-MED-4c68219f-8
0.587
ED_-GRI-5b13fbe2-7
0.587
ED_-GRI-5b13fbe2-20
0.586
ED_-GRI-5b13fbe2-51
0.586
EDG-MED-4c68219f-2
0.586
ED_-GRI-5b13fbe2-21
0.586
ED_-GRI-5b13fbe2-22
0.586