Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[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
MAT-POS-f2460aef-1
BRU-THA-92256091-82
1.000
ALP-POS-ced8ea4d-55
0.792
BRU-THA-92256091-2
0.765
ALP-POS-e980f4ea-55
0.764
BRU-THA-92256091-3
0.752
BRU-THA-92256091-5
0.752
BRU-THA-92256091-38
0.743
BRU-THA-92256091-39
0.736
BRU-THA-92256091-25
0.720
BRU-THA-92256091-72
0.716
BRU-THA-92256091-74
0.716
BRU-THA-92256091-9
0.714
BRU-THA-92256091-13
0.714
BRU-THA-92256091-69
0.704
BRU-THA-92256091-1
0.694
BRU-THA-92256091-37
0.694
BRU-THA-92256091-71
0.691
BRU-THA-92256091-73
0.690
BRU-THA-92256091-10
0.688
BRU-THA-92256091-4
0.688
BRU-THA-92256091-29
0.685
BRU-THA-92256091-89
0.684
BRU-THA-92256091-34
0.682
BRU-THA-92256091-33
0.682
BRU-THA-92256091-46
0.673
BRU-THA-92256091-49
0.670
BRU-THA-92256091-36
0.670
BRU-THA-92256091-50
0.670
BRU-THA-92256091-47
0.670
BRU-THA-92256091-70
0.667
BRU-THA-92256091-40
0.664
BRU-THA-92256091-58
0.658
BRU-THA-92256091-48
0.647
BRU-THA-92256091-90
0.639
BRU-THA-92256091-35
0.632
BRU-THA-92256091-56
0.630
BRU-THA-92256091-6
0.618
BRU-THA-92256091-45
0.615
BRU-THA-92256091-57
0.612
BRU-THA-92256091-8
0.611
BRU-THA-92256091-7
0.611
BRU-THA-92256091-53
0.602
BRU-THA-92256091-11
0.583
BRU-THA-92256091-84
0.577
ALP-POS-ced8ea4d-2
0.573
WIL-UNI-354943b6-14
0.573
BRU-THA-92256091-24
0.571
BRU-THA-92256091-19
0.570
BRU-THA-92256091-27
0.565
BRU-THA-92256091-18
0.565
BRU-THA-92256091-23
0.560
BRU-THA-92256091-80
0.559
ALP-POS-1245c3fa-1
0.558
ALP-POS-1245c3fa-2
0.557
BRU-THA-92256091-17
0.556
BRU-THA-92256091-16
0.556
BRU-THA-92256091-63
0.553
BRU-THA-92256091-22
0.553
BRU-THA-92256091-32
0.552
BRU-THA-92256091-75
0.551
BRU-THA-92256091-88
0.549
MAT-POS-f2460aef-3
0.548
ALP-POS-e980f4ea-2
0.547
BRU-THA-92256091-30
0.547
BRU-THA-92256091-31
0.547
ALP-POS-ced8ea4d-13
0.547
ALP-POS-ced8ea4d-22
0.547
BRU-THA-92256091-26
0.546
BRU-THA-92256091-15
0.543
BRU-THA-92256091-20
0.542
WIL-UNI-354943b6-3
0.542
BRU-THA-92256091-28
0.542
ALP-POS-ced8ea4d-14
0.542
ALP-POS-ced8ea4d-43
0.541
ALP-POS-e980f4ea-13
0.539
ALP-POS-e980f4ea-22
0.539
WIL-UNI-354943b6-2
0.538
WIL-UNI-354943b6-10
0.538
ALP-POS-ced8ea4d-66
0.538
BRU-THA-92256091-12
0.537
ALP-POS-ced8ea4d-45
0.537
ALP-POS-ced8ea4d-6
0.537
ALP-POS-ced8ea4d-31
0.536
WIL-UNI-354943b6-8
0.533
WIL-UNI-354943b6-12
0.533
BRU-THA-92256091-79
0.533
BRU-THA-92256091-54
0.532
BRU-THA-92256091-14
0.529
WIL-UNI-354943b6-7
0.529
ALP-POS-e980f4ea-43
0.529
ALP-POS-e980f4ea-6
0.529
WIL-UNI-354943b6-9
0.529
WIL-UNI-354943b6-11
0.528
BRU-THA-92256091-55
0.528
BRU-THA-92256091-21
0.525
WIL-UNI-354943b6-5
0.525
ALP-POS-e980f4ea-14
0.525
BRU-THA-92256091-42
0.525
BRU-THA-92256091-62
0.525
ALP-POS-e980f4ea-61
0.525