Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(F)(F)F)nn1 |
MW: | 514.14 |
Fraction sp3: | 0.17 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 114.11 |
cLogP: | 3.76 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
Long aliphatic chain
ALP-POS-95f71980-20
0.874
ALP-POS-95f71980-9
0.747
ALP-POS-ced8ea4d-37
0.743
ALP-POS-95f71980-31
0.721
ALP-POS-95f71980-39
0.721
ALP-POS-95f71980-16
0.718
ALP-POS-95f71980-12
0.714
ALP-POS-95f71980-41
0.692
ALP-POS-ced8ea4d-9
0.689
ALP-POS-ced8ea4d-28
0.683
ALP-POS-95f71980-14
0.683
ALP-POS-02c6a514-50
0.680
ALP-POS-ced8ea4d-27
0.670
ALP-POS-ced8ea4d-5
0.670
ALP-UNI-fe744232-18
0.667
ALP-POS-ced8ea4d-63
0.664
ALP-POS-ced8ea4d-35
0.658
ALP-POS-95f71980-5
0.657
ALP-POS-ced8ea4d-52
0.654
ALP-POS-ced8ea4d-19
0.651
ALP-POS-95f71980-36
0.648
ALP-POS-ced8ea4d-16
0.645
ALP-POS-ced8ea4d-67
0.645
ALP-UNI-fe744232-3
0.645
ALP-POS-95f71980-8
0.643
ALP-POS-95f71980-37
0.642
ALP-POS-ced8ea4d-11
0.639
ALP-POS-ced8ea4d-39
0.639
ALP-POS-ced8ea4d-49
0.639
ALP-POS-95f71980-13
0.639
ALP-UNI-fe744232-14
0.639
ALP-POS-95f71980-30
0.635
ALP-POS-ced8ea4d-12
0.633
ALP-UNI-fe744232-9
0.633
ALP-POS-ced8ea4d-51
0.633
ALP-UNI-fe744232-17
0.631
ALP-POS-ced8ea4d-17
0.628
ALP-POS-ced8ea4d-38
0.628
ALP-POS-ced8ea4d-62
0.627
ALP-UNI-fe744232-12
0.627
ALP-POS-95f71980-40
0.625
ALP-POS-95f71980-38
0.624
ALP-UNI-fe744232-30
0.622
ALP-UNI-fe744232-15
0.622
ALP-UNI-fe744232-22
0.622
ALP-POS-ced8ea4d-18
0.621
ALP-POS-95f71980-3
0.616
ALP-POS-ced8ea4d-44
0.616
ALP-UNI-fe744232-1
0.616
ALP-POS-ced8ea4d-7
0.615
ALP-POS-ced8ea4d-53
0.614
ALP-POS-ced8ea4d-59
0.611
ALP-POS-ced8ea4d-8
0.609
ALP-POS-95f71980-10
0.609
ALP-POS-95f71980-33
0.609
ALP-UNI-fe744232-11
0.605
ALP-POS-ced8ea4d-10
0.605
ALP-POS-ced8ea4d-34
0.605
ALP-POS-ced8ea4d-47
0.603
ALP-UNI-fe744232-13
0.603
ALP-UNI-fe744232-19
0.600
ALP-POS-ced8ea4d-24
0.600
ALP-POS-ced8ea4d-20
0.600
ALP-POS-95f71980-26
0.600
ALP-POS-ced8ea4d-15
0.598
ALP-POS-ced8ea4d-64
0.598
ALP-POS-ced8ea4d-36
0.595
ALP-POS-ced8ea4d-21
0.595
ALP-UNI-fe744232-25
0.595
ALP-POS-ced8ea4d-50
0.590
ALP-POS-95f71980-28
0.590
ALP-POS-95f71980-34
0.590
ALP-POS-95f71980-35
0.590
ALP-POS-95f71980-27
0.590
ALP-POS-95f71980-15
0.588
ALP-POS-ced8ea4d-32
0.588
ALP-POS-ced8ea4d-22
0.586
ALP-POS-ced8ea4d-13
0.586
LON-WEI-babf2c61-9
0.585
ALP-POS-ced8ea4d-65
0.585
ALP-POS-ced8ea4d-25
0.583
ALP-POS-ced8ea4d-54
0.582
BRU-THA-92256091-32
0.577
ALP-POS-ced8ea4d-66
0.575
ALP-POS-95f71980-32
0.575
ALP-POS-ced8ea4d-41
0.571
ALP-POS-ced8ea4d-1
0.570
ALP-POS-ced8ea4d-2
0.570
ALP-POS-ced8ea4d-56
0.569
ALP-POS-ced8ea4d-14
0.565
ALP-POS-ced8ea4d-43
0.564
PAU-WEI-5b8d5051-1
0.561
LON-POS-586a7c45-1
0.561
LON-WEI-adc59df6-47
0.561
ALP-POS-ced8ea4d-45
0.560
PET-UNK-48ab5cd7-4
0.559
ALP-POS-ced8ea4d-61
0.555
ALP-POS-d0876c20-5
0.555
ALP-POS-ced8ea4d-30
0.552
ALP-POS-ced8ea4d-58
0.552