Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2)C1 |
MW: | 512.23 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 94.22 |
cLogP: | 3.77 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAT-POS-f2460aef-1
ALP-POS-ced8ea4d-31
0.798
BRU-THA-92256091-90
0.777
ALP-POS-e980f4ea-31
0.764
BRU-THA-92256091-33
0.750
BRU-THA-92256091-9
0.704
BRU-THA-92256091-13
0.704
BRU-THA-92256091-25
0.694
BRU-THA-92256091-3
0.694
BRU-THA-92256091-5
0.694
BRU-THA-92256091-2
0.688
BRU-THA-92256091-1
0.685
BRU-THA-92256091-38
0.685
BRU-THA-92256091-81
0.684
BRU-THA-92256091-82
0.684
BRU-THA-92256091-10
0.679
BRU-THA-92256091-69
0.679
BRU-THA-92256091-74
0.675
BRU-THA-92256091-72
0.675
BRU-THA-92256091-29
0.675
BRU-THA-92256091-34
0.673
BRU-THA-92256091-71
0.667
BRU-THA-92256091-46
0.664
BRU-THA-92256091-39
0.664
BRU-THA-92256091-49
0.661
BRU-THA-92256091-50
0.661
BRU-THA-92256091-36
0.661
BRU-THA-92256091-40
0.655
BRU-THA-92256091-73
0.653
BRU-THA-92256091-4
0.650
BRU-THA-92256091-70
0.644
BRU-THA-92256091-37
0.641
BRU-THA-92256091-48
0.639
BRU-THA-92256091-56
0.636
BRU-THA-92256091-47
0.633
ALP-POS-02c6a514-47
0.629
ALP-POS-b0bc6a46-28
0.629
ALP-POS-ced8ea4d-26
0.626
BRU-THA-92256091-35
0.624
BRU-THA-92256091-58
0.623
BRU-THA-92256091-45
0.622
BRU-THA-92256091-57
0.605
ALP-POS-e980f4ea-26
0.597
ALP-POS-ced8ea4d-45
0.597
BRU-THA-92256091-6
0.596
BRU-THA-92256091-53
0.595
BRU-THA-92256091-8
0.589
BRU-THA-92256091-7
0.589
ALP-POS-e980f4ea-45
0.567
BRU-THA-92256091-11
0.562
BRU-THA-92256091-27
0.559
ALP-POS-ced8ea4d-22
0.555
ALP-POS-ced8ea4d-13
0.555
ALP-POS-ced8ea4d-55
0.552
WIL-UNI-354943b6-7
0.550
ALP-POS-ced8ea4d-14
0.549
ALP-POS-ced8ea4d-43
0.548
BRU-THA-92256091-22
0.547
BRU-THA-92256091-75
0.545
ALP-POS-ced8ea4d-66
0.545
WIL-UNI-354943b6-1
0.545
BRU-THA-92256091-88
0.544
BRU-THA-92256091-85
0.541
ALP-POS-ced8ea4d-2
0.541
ALP-POS-1245c3fa-1
0.538
BRU-THA-92256091-24
0.538
ALP-POS-1245c3fa-2
0.538
BRU-THA-92256091-16
0.537
ALP-POS-e980f4ea-13
0.534
ALP-POS-e980f4ea-22
0.534
WIL-UNI-354943b6-2
0.533
BRU-THA-92256091-32
0.533
MAT-POS-f2460aef-3
0.529
BRU-THA-92256091-30
0.529
BRU-THA-92256091-26
0.528
BRU-THA-92256091-80
0.528
ALP-POS-e980f4ea-55
0.528
ALP-POS-ced8ea4d-56
0.528
WIL-UNI-354943b6-6
0.528
ALP-POS-ced8ea4d-61
0.528
BRU-THA-92256091-15
0.525
BRU-THA-92256091-19
0.525
BRU-THA-92256091-17
0.525
WIL-UNI-354943b6-3
0.525
WIL-UNI-354943b6-9
0.524
ALP-POS-e980f4ea-43
0.524
WIL-UNI-354943b6-10
0.521
BRU-THA-92256091-18
0.521
WIL-UNI-354943b6-5
0.520
ALP-POS-e980f4ea-14
0.520
BRU-THA-92256091-21
0.520
BRU-THA-92256091-62
0.520
BRU-THA-92256091-83
0.520
ALP-POS-e980f4ea-2
0.516
ALP-POS-e980f4ea-66
0.516
BRU-THA-92256091-23
0.516
BRU-THA-92256091-31
0.516
WIL-UNI-354943b6-14
0.516
WIL-UNI-354943b6-8
0.516
WIL-UNI-354943b6-12
0.516
BRU-THA-92256091-79
0.516