Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)(F)F)nc1 |
MW: | 512.16 |
Fraction sp3: | 0.16 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 103.87 |
cLogP: | 4.1 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
Long aliphatic chain
MAT-POS-f2460aef-1
BRU-THA-92256091-31
0.784
BRU-THA-92256091-8
0.766
BRU-THA-92256091-30
0.765
ALP-POS-ced8ea4d-37
0.765
BRU-THA-92256091-15
0.763
MAT-POS-f2460aef-3
0.753
BRU-THA-92256091-24
0.750
ALP-POS-1245c3fa-1
0.750
ALP-POS-e980f4ea-37
0.745
BRU-THA-92256091-22
0.742
BRU-THA-92256091-14
0.740
BRU-THA-92256091-18
0.737
WIL-UNI-354943b6-10
0.737
BRU-THA-92256091-23
0.730
BRU-THA-92256091-19
0.727
WIL-UNI-354943b6-2
0.720
ALP-POS-1245c3fa-2
0.710
BRU-THA-92256091-83
0.708
BRU-THA-92256091-17
0.706
BRU-THA-92256091-16
0.706
BRU-THA-92256091-20
0.706
WIL-UNI-354943b6-3
0.706
WIL-UNI-354943b6-7
0.706
BRU-THA-92256091-21
0.699
WIL-UNI-354943b6-5
0.699
BRU-THA-92256091-63
0.694
BRU-THA-92256091-80
0.692
BRU-THA-92256091-85
0.692
WIL-UNI-354943b6-8
0.692
WIL-UNI-354943b6-14
0.692
WIL-UNI-354943b6-12
0.692
BRU-THA-92256091-86
0.689
WIL-UNI-354943b6-9
0.686
BRU-THA-92256091-75
0.683
BRU-THA-92256091-42
0.679
BRU-THA-92256091-62
0.679
WIL-UNI-354943b6-1
0.679
BRU-THA-92256091-59
0.673
BRU-THA-92256091-61
0.673
WIL-UNI-354943b6-6
0.670
BRU-THA-92256091-51
0.667
BRU-THA-92256091-65
0.667
BRU-THA-92256091-64
0.667
WIL-UNI-354943b6-11
0.667
WIL-UNI-354943b6-4
0.667
WIL-UNI-354943b6-13
0.667
BRU-THA-92256091-60
0.661
BRU-THA-92256091-52
0.661
BRU-THA-92256091-79
0.657
BRU-THA-92256091-66
0.655
BRU-THA-92256091-67
0.655
BRU-THA-92256091-93
0.655
BRU-THA-92256091-54
0.655
BRU-THA-92256091-44
0.649
BRU-THA-92256091-68
0.649
BRU-THA-92256091-55
0.649
BRU-THA-92256091-84
0.646
BRU-THA-92256091-91
0.643
BRU-THA-92256091-92
0.634
BRU-THA-92256091-78
0.632
BRU-THA-92256091-11
0.630
BRU-THA-92256091-76
0.626
BRU-THA-92256091-12
0.618
BRU-THA-92256091-7
0.612
BRU-THA-92256091-2
0.607
BRU-THA-92256091-77
0.605
ALP-POS-305f6ec3-33
0.602
BRU-THA-92256091-88
0.602
ALP-POS-ced8ea4d-49
0.596
BRU-THA-92256091-9
0.593
BRU-THA-92256091-13
0.593
BRU-THA-92256091-1
0.591
BRU-THA-92256091-6
0.589
BRU-THA-92256091-5
0.586
BRU-THA-92256091-3
0.586
BRU-THA-92256091-25
0.586
ALP-POS-ced8ea4d-9
0.583
ALP-POS-ced8ea4d-39
0.582
BRU-THA-92256091-33
0.580
BRU-THA-92256091-27
0.578
ALP-POS-e980f4ea-49
0.578
ALP-POS-95f71980-1
0.577
BRU-THA-92256091-38
0.577
ALP-POS-ced8ea4d-28
0.575
ALP-POS-305f6ec3-14
0.574
ALP-POS-02c6a514-50
0.574
LON-WEI-babf2c61-9
0.571
BRU-THA-92256091-10
0.571
BRU-THA-92256091-39
0.571
BRU-THA-92256091-69
0.571
BRU-THA-92256091-50
0.570
WIL-UNI-de614146-7
0.570
ALP-POS-ced8ea4d-5
0.568
ALP-POS-305f6ec3-50
0.568
LON-WEI-2e27a2e5-2
0.567
BRU-THA-92256091-34
0.566
ALP-POS-ced8ea4d-27
0.565
ALP-POS-305f6ec3-46
0.565
PET-UNK-48ab5cd7-2
0.565
ALP-POS-e980f4ea-9
0.565