Molecular Properties | |
SMILES: | CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 411.13 |
Fraction sp3: | 0.27 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 72.48 |
cLogP: | 3.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
PET-UNK-0cc03aae-1
0.848
PET-UNK-824b5c6a-2
0.844
PET-UNK-3bb57da2-3
0.844
PET-UNK-0cc03aae-3
0.840
RAL-THA-58fba2bc-4
0.833
EDG-MED-4c68219f-10
0.833
ED_-GRI-5b13fbe2-72
0.833
PET-UNK-824b5c6a-1
0.831
PET-UNK-49566573-1
0.828
ED_-GRI-5b13fbe2-30
0.828
ED_-GRI-5b13fbe2-48
0.821
ED_-GRI-5b13fbe2-33
0.821
PET-UNK-e5587e5d-1
0.819
PET-UNK-4880b143-1
0.809
ED_-GRI-5b13fbe2-59
0.802
PET-UNK-5d7c542f-4
0.798
MIC-UNK-ddc6ad53-3
0.798
PET-UNK-0cc03aae-5
0.798
PET-UNK-5d7c542f-3
0.792
ED_-GRI-5b13fbe2-25
0.786
PET-UNK-0cc03aae-2
0.784
ED_-GRI-5b13fbe2-29
0.784
PET-UNK-3bb57da2-4
0.784
MIC-UNK-ddc6ad53-2
0.781
PET-UNK-acd70dee-1
0.779
PET-UNK-3bb57da2-1
0.777
RAL-THA-58fba2bc-2
0.774
MIC-UNK-ddc6ad53-1
0.774
EDG-MED-4c68219f-6
0.774
EDG-MED-4c68219f-12
0.774
ED_-GRI-5b13fbe2-68
0.768
PET-UNK-0cc03aae-4
0.768
PET-UNK-3bb57da2-2
0.760
MIC-UNK-5d22d78d-1
0.758
PET-UNK-49566573-2
0.758
PET-UNK-83d689b6-3
0.758
MIC-UNK-5d22d78d-2
0.753
PET-UNK-5d7c542f-5
0.750
ED_-GRI-5b13fbe2-41
0.750
CHO-MSK-5891c1ff-12
0.750
EDJ-MED-28ec730d-5
0.750
ED_-GRI-5b13fbe2-40
0.750
PET-UNK-83d689b6-4
0.743
ED_-GRI-5b13fbe2-8
0.743
CHO-MSK-5891c1ff-3
0.743
PET-UNK-acd70dee-5
0.742
ED_-GRI-5b13fbe2-1
0.740
ED_-GRI-5b13fbe2-62
0.738
PET-UNK-acd70dee-3
0.737
ED_-GRI-5b13fbe2-19
0.735
PET-UNK-d9de6a0b-1
0.735
ED_-GRI-5b13fbe2-42
0.735
ED_-GRI-5b13fbe2-43
0.735
ED_-GRI-5b13fbe2-69
0.735
MIC-UNK-5d22d78d-3
0.735
ED_-GRI-5b13fbe2-70
0.735
ED_-GRI-5b13fbe2-71
0.735
ED_-GRI-5b13fbe2-15
0.731
PET-UNK-29afea89-2
0.728
EDJ-MED-d08626de-2
0.728
EDG-MED-0e5afe9d-3
0.728
EDJ-MED-d08626de-1
0.728
PET-UNK-83d689b6-1
0.728
PET-UNK-83d689b6-2
0.728
MIC-UNK-5d22d78d-4
0.727
ED_-GRI-5b13fbe2-47
0.727
ED_-GRI-5b13fbe2-56
0.721
PET-UNK-acd70dee-4
0.720
PET-UNK-d9de6a0b-2
0.720
ED_-GRI-5b13fbe2-34
0.717
ED_-GRI-5b13fbe2-11
0.714
PET-UNK-acd70dee-2
0.713
ED_-GRI-5b13fbe2-53
0.713
EDJ-MED-28ec730d-4
0.713
EDG-MED-4c68219f-15
0.713
CHO-MSK-5891c1ff-10
0.713
EDG-MED-4c68219f-7
0.709
ED_-GRI-5b13fbe2-12
0.708
CHO-MSK-5891c1ff-6
0.708
CHO-MSK-5891c1ff-8
0.706
ED_-GRI-5b13fbe2-63
0.700
MIC-UNK-d58dbb53-1
0.699
PET-UNK-acd70dee-6
0.699
ED_-GRI-5b13fbe2-14
0.699
ED_-GRI-5b13fbe2-39
0.699
ED_-GRI-5b13fbe2-57
0.699
ED_-GRI-5b13fbe2-73
0.695
ED_-GRI-5b13fbe2-13
0.692
EDG-MED-4c68219f-8
0.692
EDG-MED-4c68219f-17
0.692
CHO-MSK-5891c1ff-9
0.692
PET-UNK-824b5c6a-3
0.691
ED_-GRI-5b13fbe2-36
0.690
ED_-GRI-5b13fbe2-65
0.688
PET-UNK-bcc8fd08-1
0.688
DAR-DIA-e7614d05-2
0.688
ALP-POS-93b3621f-1
0.688
DAR-DIA-e7614d05-3
0.688
DAR-DIA-e7614d05-1
0.688
CHO-MSK-5891c1ff-11
0.686