Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCc2nnco2)CCOc2ccc(Cl)cc21 |
MW: | 436.09 |
Fraction sp3: | 0.18 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 99.37 |
cLogP: | 4.1 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-83d689b6-3
0.816
PET-UNK-acd70dee-2
0.806
PET-UNK-acd70dee-6
0.772
PET-UNK-acd70dee-5
0.765
EDG-MED-4c68219f-6
0.760
PET-UNK-824b5c6a-1
0.758
MIC-UNK-5d22d78d-3
0.758
MIC-UNK-5d22d78d-1
0.745
PET-UNK-acd70dee-3
0.743
EDG-MED-4c68219f-12
0.742
RAL-THA-58fba2bc-4
0.742
RAL-THA-58fba2bc-2
0.742
MIC-UNK-ddc6ad53-1
0.742
EDG-MED-4c68219f-10
0.742
ED_-GRI-5b13fbe2-72
0.742
ED_-GRI-5b13fbe2-57
0.738
ED_-GRI-5b13fbe2-68
0.737
EDG-MED-4c68219f-15
0.735
EDJ-MED-28ec730d-4
0.735
ED_-GRI-5b13fbe2-53
0.735
PET-UNK-824b5c6a-2
0.735
PET-UNK-3bb57da2-3
0.735
EDG-MED-4c68219f-8
0.731
PET-UNK-3bb57da2-1
0.727
ED_-GRI-5b13fbe2-69
0.723
PET-UNK-d9de6a0b-1
0.723
ED_-GRI-5b13fbe2-70
0.723
ED_-GRI-5b13fbe2-71
0.723
ED_-GRI-5b13fbe2-41
0.720
EDG-MED-4c68219f-16
0.720
ED_-GRI-5b13fbe2-40
0.720
MIC-UNK-5d22d78d-4
0.716
EDG-MED-4c68219f-17
0.714
PET-UNK-3bb57da2-2
0.713
PET-UNK-5d7c542f-4
0.713
PET-UNK-0cc03aae-5
0.713
MIC-UNK-ddc6ad53-3
0.713
PET-UNK-acd70dee-1
0.713
PET-UNK-d9de6a0b-2
0.709
PET-UNK-0cc03aae-1
0.706
ED_-GRI-5b13fbe2-30
0.706
ED_-GRI-5b13fbe2-42
0.706
MIC-UNK-5d22d78d-2
0.706
PET-UNK-4880b143-1
0.706
ED_-GRI-5b13fbe2-43
0.706
PET-UNK-49566573-1
0.706
PET-UNK-3bb57da2-4
0.702
CHO-MSK-5891c1ff-7
0.701
ED_-GRI-5b13fbe2-47
0.699
MIC-UNK-ddc6ad53-2
0.699
PET-UNK-e5587e5d-1
0.699
PET-UNK-83d689b6-4
0.698
CHO-MSK-5891c1ff-8
0.695
PET-UNK-5d7c542f-3
0.692
ED_-GRI-5b13fbe2-14
0.689
MIC-UNK-d58dbb53-1
0.689
ED_-GRI-5b13fbe2-33
0.686
CHO-MSK-5891c1ff-10
0.686
PET-UNK-0cc03aae-2
0.686
ED_-GRI-5b13fbe2-59
0.686
PET-UNK-0cc03aae-3
0.686
ED_-GRI-5b13fbe2-29
0.686
ED_-GRI-5b13fbe2-48
0.686
PET-UNK-83d689b6-2
0.685
ED_-GRI-5b13fbe2-13
0.682
EDG-MED-4c68219f-7
0.682
CHO-MSK-5891c1ff-9
0.682
EDJ-MED-d08626de-1
0.680
EDG-MED-0e5afe9d-3
0.680
EDJ-MED-d08626de-2
0.680
PET-UNK-29afea89-2
0.680
PET-UNK-49566573-2
0.679
CHO-MSK-5891c1ff-11
0.676
PET-UNK-5d7c542f-5
0.673
PET-UNK-0cc03aae-4
0.673
ED_-GRI-5b13fbe2-25
0.673
CHO-MSK-5891c1ff-12
0.673
ED_-GRI-5b13fbe2-39
0.673
EDJ-MED-28ec730d-5
0.673
ED_-GRI-5b13fbe2-73
0.670
EDG-MED-4c68219f-11
0.670
MIC-UNK-d58dbb53-3
0.670
PET-UNK-83d689b6-1
0.670
ED_-GRI-5b13fbe2-8
0.667
ED_-GRI-5b13fbe2-24
0.667
ED_-GRI-5b13fbe2-26
0.667
ED_-GRI-5b13fbe2-32
0.667
CHO-MSK-5891c1ff-3
0.667
ED_-GRI-5b13fbe2-51
0.664
ED_-GRI-5b13fbe2-56
0.664
ED_-GRI-5b13fbe2-62
0.664
EDG-MED-4c68219f-2
0.664
ED_-GRI-5b13fbe2-19
0.661
CHO-MSK-5891c1ff-2
0.661
PET-UNK-bcc8fd08-1
0.660
DAR-DIA-e7614d05-2
0.660
ALP-POS-93b3621f-1
0.660
DAR-DIA-e7614d05-3
0.660
DAR-DIA-e7614d05-1
0.660
ED_-GRI-5b13fbe2-11
0.658