Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)[C@H]1C[C@H](Oc2ccccc2)C1 |
MW: | 513.22 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 10 |
TPSA: | 100.21 |
cLogP: | 4.1 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
BRU-THA-92256091-81
0.764
BRU-THA-92256091-82
0.764
ALP-POS-e980f4ea-2
0.731
ALP-POS-ced8ea4d-55
0.718
ALP-POS-e980f4ea-13
0.709
ALP-POS-e980f4ea-22
0.709
ALP-POS-e980f4ea-6
0.688
ALP-POS-e980f4ea-66
0.682
ALP-POS-e980f4ea-61
0.682
ALP-POS-e980f4ea-43
0.673
ALP-POS-e980f4ea-31
0.673
ALP-POS-e980f4ea-14
0.670
ALP-POS-e980f4ea-42
0.667
ALP-POS-e980f4ea-60
0.664
ALP-POS-e980f4ea-45
0.664
ALP-POS-e980f4ea-56
0.658
ALP-POS-e980f4ea-4
0.647
ALP-POS-e980f4ea-57
0.635
ALP-POS-e980f4ea-54
0.626
ALP-POS-e980f4ea-26
0.622
ALP-POS-e980f4ea-29
0.619
ALP-POS-e980f4ea-23
0.609
ALP-POS-e980f4ea-28
0.598
ALP-POS-e980f4ea-3
0.595
ALP-POS-e980f4ea-33
0.595
ALP-POS-e980f4ea-64
0.593
BRU-THA-92256091-5
0.578
BRU-THA-92256091-3
0.578
BRU-THA-92256091-2
0.570
ALP-POS-e980f4ea-32
0.566
ALP-POS-e980f4ea-7
0.565
ALP-POS-e980f4ea-27
0.559
ALP-POS-e980f4ea-19
0.558
BRU-THA-92256091-13
0.557
BRU-THA-92256091-9
0.557
BRU-THA-92256091-38
0.556
ALP-POS-e980f4ea-41
0.553
BRU-THA-92256091-39
0.551
BRU-THA-92256091-25
0.551
BRU-THA-92256091-72
0.550
ALP-POS-e980f4ea-18
0.550
BRU-THA-92256091-74
0.550
ALP-POS-e980f4ea-52
0.548
ALP-POS-e980f4ea-67
0.548
ALP-POS-e980f4ea-62
0.547
ALP-POS-e980f4ea-12
0.543
ALP-POS-e980f4ea-51
0.543
BRU-THA-92256091-1
0.542
ALP-POS-e980f4ea-58
0.538
BRU-THA-92256091-10
0.538
BRU-THA-92256091-69
0.538
ALP-POS-e980f4ea-37
0.534
ALP-POS-b0bc6a46-21
0.534
ALP-POS-e980f4ea-63
0.534
ALP-POS-02c6a514-36
0.534
ALP-POS-e980f4ea-35
0.533
BRU-THA-92256091-37
0.533
BRU-THA-92256091-73
0.532
ALP-POS-e980f4ea-9
0.530
ALP-POS-e980f4ea-49
0.530
ALP-POS-e980f4ea-11
0.530
ALP-POS-e980f4ea-39
0.530
ALP-POS-e980f4ea-40
0.529
BRU-THA-92256091-71
0.529
BRU-THA-92256091-4
0.528
BRU-THA-92256091-46
0.528
BRU-THA-92256091-89
0.528
ALP-POS-e980f4ea-34
0.525
BRU-THA-92256091-29
0.525
BRU-THA-92256091-36
0.525
BRU-THA-92256091-70
0.524
ALP-POS-b0bc6a46-28
0.521
ALP-POS-02c6a514-47
0.521
BRU-THA-92256091-33
0.521
BRU-THA-92256091-34
0.521
ALP-POS-e980f4ea-59
0.521
BRU-THA-92256091-40
0.520
ALP-POS-e980f4ea-53
0.520
ALP-POS-e980f4ea-5
0.517
ALP-POS-e980f4ea-47
0.516
BRU-THA-92256091-47
0.516
ALP-POS-ced8ea4d-13
0.513
ALP-POS-ced8ea4d-22
0.513
ALP-POS-ced8ea4d-2
0.512
ALP-POS-e980f4ea-44
0.512
ALP-POS-e980f4ea-48
0.512
BRU-THA-92256091-49
0.512
BRU-THA-92256091-50
0.512
ALP-POS-e980f4ea-17
0.512
ALP-POS-e980f4ea-38
0.508
ALP-POS-e980f4ea-46
0.508
ALP-POS-e980f4ea-16
0.508
BRU-THA-92256091-58
0.508
ALP-POS-ced8ea4d-66
0.504
ALP-POS-e980f4ea-15
0.504
ALP-POS-e980f4ea-20
0.500
ALP-POS-e980f4ea-8
0.500
ALP-POS-e980f4ea-10
0.500
BRU-THA-92256091-48
0.496
ALP-POS-e980f4ea-25
0.496