Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCc2ncco2)CCOc2ccc(Cl)cc21 |
MW: | 435.1 |
Fraction sp3: | 0.17 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 86.48 |
cLogP: | 4.71 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-acd70dee-4
0.806
PET-UNK-acd70dee-3
0.770
PET-UNK-acd70dee-5
0.758
MIC-UNK-ddc6ad53-1
0.753
PET-UNK-824b5c6a-1
0.750
MIC-UNK-5d22d78d-3
0.750
PET-UNK-acd70dee-6
0.748
EDG-MED-4c68219f-17
0.740
MIC-UNK-5d22d78d-1
0.737
ED_-GRI-5b13fbe2-72
0.735
RAL-THA-58fba2bc-4
0.735
EDG-MED-4c68219f-10
0.735
EDG-MED-4c68219f-6
0.735
EDG-MED-4c68219f-12
0.735
RAL-THA-58fba2bc-2
0.735
ED_-GRI-5b13fbe2-57
0.731
ED_-GRI-5b13fbe2-68
0.730
ED_-GRI-5b13fbe2-53
0.728
EDJ-MED-28ec730d-4
0.728
EDG-MED-4c68219f-15
0.728
PET-UNK-3bb57da2-3
0.727
PET-UNK-824b5c6a-2
0.727
MIC-UNK-ddc6ad53-3
0.723
PET-UNK-3bb57da2-1
0.720
ED_-GRI-5b13fbe2-71
0.716
ED_-GRI-5b13fbe2-70
0.716
PET-UNK-d9de6a0b-1
0.716
ED_-GRI-5b13fbe2-69
0.716
EDG-MED-4c68219f-16
0.713
ED_-GRI-5b13fbe2-40
0.713
ED_-GRI-5b13fbe2-41
0.713
PET-UNK-3bb57da2-4
0.712
MIC-UNK-ddc6ad53-2
0.709
MIC-UNK-5d22d78d-4
0.709
EDG-MED-4c68219f-8
0.708
PET-UNK-5d7c542f-4
0.706
PET-UNK-3bb57da2-2
0.706
PET-UNK-acd70dee-1
0.706
PET-UNK-0cc03aae-5
0.706
PET-UNK-83d689b6-3
0.705
PET-UNK-d9de6a0b-2
0.702
PET-UNK-0cc03aae-1
0.699
ED_-GRI-5b13fbe2-43
0.699
ED_-GRI-5b13fbe2-30
0.699
ED_-GRI-5b13fbe2-42
0.699
PET-UNK-4880b143-1
0.699
PET-UNK-49566573-1
0.699
MIC-UNK-5d22d78d-2
0.699
CHO-MSK-5891c1ff-7
0.694
ED_-GRI-5b13fbe2-47
0.692
PET-UNK-e5587e5d-1
0.692
PET-UNK-5d7c542f-3
0.686
ED_-GRI-5b13fbe2-39
0.682
PET-UNK-0cc03aae-3
0.679
CHO-MSK-5891c1ff-10
0.679
ED_-GRI-5b13fbe2-29
0.679
ED_-GRI-5b13fbe2-33
0.679
ED_-GRI-5b13fbe2-48
0.679
ED_-GRI-5b13fbe2-59
0.679
PET-UNK-0cc03aae-2
0.679
PET-UNK-83d689b6-4
0.676
ED_-GRI-5b13fbe2-10
0.676
PET-UNK-29afea89-2
0.673
EDJ-MED-d08626de-2
0.673
EDG-MED-0e5afe9d-3
0.673
EDJ-MED-d08626de-1
0.673
PET-UNK-49566573-2
0.673
CHO-MSK-5891c1ff-8
0.673
ED_-GRI-5b13fbe2-51
0.673
ED_-GRI-5b13fbe2-62
0.673
DAR-DIA-e7614d05-1
0.670
ALP-POS-93b3621f-1
0.670
DAR-DIA-e7614d05-2
0.670
DAR-DIA-e7614d05-3
0.670
PET-UNK-bcc8fd08-1
0.670
CHO-MSK-5891c1ff-12
0.667
EDJ-MED-28ec730d-5
0.667
MIC-UNK-d58dbb53-1
0.667
PET-UNK-5d7c542f-5
0.667
ED_-GRI-5b13fbe2-14
0.667
ED_-GRI-5b13fbe2-25
0.667
PET-UNK-0cc03aae-4
0.667
MIC-UNK-d58dbb53-3
0.664
PET-UNK-83d689b6-1
0.664
PET-UNK-83d689b6-2
0.664
ED_-GRI-5b13fbe2-8
0.661
ED_-GRI-5b13fbe2-13
0.661
EDG-MED-4c68219f-7
0.661
CHO-MSK-5891c1ff-3
0.661
CHO-MSK-5891c1ff-9
0.661
PET-UNK-824b5c6a-3
0.657
ED_-GRI-5b13fbe2-19
0.655
CHO-MSK-5891c1ff-2
0.655
CHO-MSK-5891c1ff-11
0.655
ED_-GRI-5b13fbe2-50
0.649
ED_-GRI-5b13fbe2-73
0.649
EDG-MED-4c68219f-11
0.649
PET-UNK-10c83c8b-1
0.647
ED_-GRI-5b13fbe2-24
0.647
ED_-GRI-5b13fbe2-32
0.647