Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](n2cccn2)C1 |
MW: | 487.21 |
Fraction sp3: | 0.27 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 108.8 |
cLogP: | 3.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAT-POS-f2460aef-1
BRU-THA-92256091-74
1.000
BRU-THA-92256091-2
0.772
BRU-THA-92256091-73
0.759
BRU-THA-92256091-38
0.750
BRU-THA-92256091-39
0.743
BRU-THA-92256091-9
0.721
BRU-THA-92256091-13
0.721
BRU-THA-92256091-1
0.717
BRU-THA-92256091-81
0.716
BRU-THA-92256091-82
0.716
BRU-THA-92256091-3
0.710
BRU-THA-92256091-69
0.710
BRU-THA-92256091-5
0.710
BRU-THA-92256091-29
0.706
BRU-THA-92256091-33
0.704
BRU-THA-92256091-71
0.697
BRU-THA-92256091-25
0.694
BRU-THA-92256091-10
0.694
BRU-THA-92256091-34
0.688
BRU-THA-92256091-37
0.685
BRU-THA-92256091-4
0.679
BRU-THA-92256091-36
0.676
BRU-THA-92256091-49
0.676
BRU-THA-92256091-50
0.676
BRU-THA-92256091-89
0.675
BRU-THA-92256091-70
0.673
BRU-THA-92256091-40
0.670
BRU-THA-92256091-46
0.664
BRU-THA-92256091-47
0.661
BRU-THA-92256091-48
0.652
BRU-THA-92256091-56
0.650
BRU-THA-92256091-90
0.644
BRU-THA-92256091-58
0.636
BRU-THA-92256091-35
0.623
BRU-THA-92256091-45
0.621
BRU-THA-92256091-53
0.621
BRU-THA-92256091-57
0.617
BRU-THA-92256091-11
0.604
ALP-POS-ced8ea4d-2
0.591
BRU-THA-92256091-7
0.587
BRU-THA-92256091-27
0.584
BRU-THA-92256091-85
0.578
BRU-THA-92256091-24
0.577
ALP-POS-ced8ea4d-55
0.575
BRU-THA-92256091-8
0.573
BRU-THA-92256091-22
0.571
ALP-POS-ced8ea4d-43
0.571
BRU-THA-92256091-87
0.570
ALP-POS-ced8ea4d-66
0.569
BRU-THA-92256091-6
0.566
ALP-POS-ced8ea4d-13
0.565
ALP-POS-e980f4ea-2
0.565
ALP-POS-ced8ea4d-22
0.565
BRU-THA-92256091-86
0.563
ALP-POS-1245c3fa-1
0.562
ALP-POS-1245c3fa-2
0.561
ALP-POS-e980f4ea-43
0.559
ALP-POS-ced8ea4d-14
0.559
WIL-UNI-354943b6-11
0.558
ALP-POS-e980f4ea-22
0.558
ALP-POS-e980f4ea-13
0.558
BRU-THA-92256091-32
0.557
BRU-THA-92256091-75
0.556
ALP-POS-ced8ea4d-45
0.555
MAT-POS-f2460aef-3
0.553
ALP-POS-e980f4ea-66
0.552
BRU-THA-92256091-26
0.551
BRU-THA-92256091-80
0.551
ALP-POS-e980f4ea-45
0.551
BRU-THA-92256091-59
0.550
ALP-POS-e980f4ea-55
0.550
BRU-THA-92256091-15
0.548
BRU-THA-92256091-19
0.548
BRU-THA-92256091-20
0.547
WIL-UNI-354943b6-3
0.547
BRU-THA-92256091-17
0.547
WIL-UNI-354943b6-7
0.547
BRU-THA-92256091-64
0.545
BRU-THA-92256091-18
0.543
WIL-UNI-354943b6-2
0.543
WIL-UNI-354943b6-10
0.543
WIL-UNI-354943b6-5
0.542
ALP-POS-e980f4ea-14
0.542
WIL-UNI-354943b6-1
0.542
BRU-THA-92256091-60
0.541
ALP-POS-ced8ea4d-6
0.541
BRU-THA-92256091-30
0.538
BRU-THA-92256091-23
0.538
BRU-THA-92256091-31
0.538
WIL-UNI-354943b6-8
0.538
WIL-UNI-354943b6-12
0.538
BRU-THA-92256091-79
0.537
ALP-POS-ced8ea4d-56
0.537
BRU-THA-92256091-41
0.537
ALP-POS-ced8ea4d-42
0.537
WIL-UNI-354943b6-6
0.537
BRU-THA-92256091-14
0.534
BRU-THA-92256091-16
0.534
BRU-THA-92256091-28
0.533
WIL-UNI-354943b6-9
0.533