Molecular Properties | |
SMILES: | CC(C)(C)c1ccc(N(C(=O)C2(C#N)CC2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 |
MW: | 498.24 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 86.09 |
cLogP: | 5.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
JOE-NOR-4e4adc6b-1
0.737
PET-UNK-7d68125a-4
0.734
PET-UNK-7d68125a-2
0.726
PET-UNK-7d68125a-3
0.726
PAU-WEI-5b8d5051-2
0.713
ALP-UNI-c3ef0aba-3
0.704
LON-WEI-2e27a2e5-2
0.702
ALP-POS-02c6a514-33
0.697
PAU-WEI-5b8d5051-1
0.695
LON-WEI-adc59df6-47
0.695
ALP-POS-02c6a514-11
0.695
LON-POS-586a7c45-1
0.695
ALP-POS-02c6a514-12
0.684
ALP-POS-95f71980-21
0.680
LON-WEI-2e27a2e5-1
0.680
MAT-POS-f2460aef-2
0.680
MAT-POS-f2460aef-1
0.680
ALP-POS-02c6a514-26
0.680
ALP-POS-02c6a514-22
0.677
ALP-POS-305f6ec3-41
0.677
ALP-POS-95f71980-2
0.673
ALP-POS-95f71980-17
0.673
ALP-POS-305f6ec3-55
0.670
ALP-POS-02c6a514-25
0.670
ALP-POS-305f6ec3-49
0.667
ALP-POS-95f71980-4
0.667
ALP-POS-02c6a514-52
0.667
ALP-POS-305f6ec3-59
0.667
ALP-POS-305f6ec3-56
0.663
ALP-POS-305f6ec3-27
0.660
ALP-POS-305f6ec3-46
0.660
PET-UNK-48ab5cd7-2
0.660
PET-UNK-48ab5cd7-3
0.660
ALP-POS-305f6ec3-44
0.660
ALP-POS-305f6ec3-38
0.657
ALP-POS-305f6ec3-6
0.653
ALP-POS-95f71980-7
0.653
ALP-POS-95f71980-22
0.653
ALP-POS-95f71980-24
0.653
ALP-POS-95f71980-25
0.653
ALP-POS-305f6ec3-48
0.653
MAT-POS-f2460aef-4
0.653
MAT-POS-f2460aef-5
0.653
ALP-POS-02c6a514-6
0.653
ALP-POS-305f6ec3-14
0.653
PET-UNK-48ab5cd7-1
0.653
ALP-POS-02c6a514-49
0.653
MAT-POS-f2460aef-3
0.653
ALP-POS-02c6a514-46
0.653
ALP-POS-02c6a514-50
0.653
ALP-POS-305f6ec3-2
0.647
ALP-POS-95f71980-6
0.647
ALP-POS-95f71980-23
0.647
ALP-POS-95f71980-29
0.647
ALP-POS-305f6ec3-19
0.644
ALP-POS-02c6a514-51
0.644
ALP-POS-305f6ec3-50
0.644
ALP-POS-02c6a514-17
0.644
ALP-POS-305f6ec3-3
0.641
ALP-POS-305f6ec3-39
0.641
ALP-POS-305f6ec3-52
0.641
ALP-POS-305f6ec3-40
0.641
ALP-POS-305f6ec3-12
0.638
ALP-POS-305f6ec3-23
0.638
ALP-POS-305f6ec3-57
0.635
ALP-POS-305f6ec3-28
0.635
ALP-POS-305f6ec3-33
0.635
ALP-POS-305f6ec3-20
0.629
ALP-POS-305f6ec3-54
0.629
ALP-POS-95f71980-18
0.629
ALP-POS-02c6a514-40
0.629
ALP-POS-305f6ec3-1
0.624
ALP-POS-305f6ec3-35
0.623
ALP-POS-305f6ec3-4
0.623
LON-WEI-babf2c61-9
0.620
PET-UNK-48ab5cd7-6
0.619
ALP-POS-305f6ec3-17
0.617
ALP-POS-305f6ec3-51
0.617
ALP-POS-305f6ec3-5
0.615
ALP-POS-305f6ec3-42
0.611
ALP-POS-305f6ec3-7
0.609
ALP-POS-305f6ec3-36
0.609
ALP-POS-02c6a514-45
0.606
ALP-POS-305f6ec3-16
0.600
ALP-POS-305f6ec3-10
0.600
ALP-POS-305f6ec3-45
0.600
ALP-POS-305f6ec3-18
0.595
ALP-POS-95f71980-11
0.595
WIL-UNI-354943b6-10
0.594
ALP-UNI-fe744232-18
0.594
ALP-POS-305f6ec3-30
0.593
ALP-POS-305f6ec3-47
0.593
ALP-POS-305f6ec3-8
0.588
ALP-POS-305f6ec3-9
0.583
ALP-POS-305f6ec3-29
0.581
ALP-POS-305f6ec3-31
0.574
ALP-POS-305f6ec3-32
0.574
ALP-POS-305f6ec3-21
0.574
ALP-POS-305f6ec3-24
0.574
ALP-POS-95f71980-19
0.573