Molecular Properties | |
SMILES: | CC(C)(C)c1ccc(N(C(=O)NCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 |
MW: | 487.24 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 98.12 |
cLogP: | 4.66 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanohydrin
N-C-Hal or cyano methyl
cyanamide
Long aliphatic chain
LON-WEI-2e27a2e5-1
PET-UNK-7d68125a-4
0.761
PAU-WEI-5b8d5051-2
0.739
PET-UNK-7d68125a-1
0.737
PET-UNK-7d68125a-2
0.734
PET-UNK-7d68125a-3
0.734
ALP-UNI-c3ef0aba-3
0.729
LON-WEI-2e27a2e5-2
0.710
ALP-POS-02c6a514-33
0.704
PAU-WEI-5b8d5051-1
0.702
ALP-POS-02c6a514-11
0.702
LON-POS-586a7c45-1
0.702
LON-WEI-adc59df6-47
0.702
ALP-POS-02c6a514-25
0.694
MAT-POS-f2460aef-1
0.688
MAT-POS-f2460aef-2
0.688
ALP-POS-02c6a514-26
0.688
LON-WEI-2e27a2e5-1
0.688
ALP-POS-95f71980-21
0.688
ALP-POS-95f71980-2
0.680
ALP-POS-95f71980-17
0.680
ALP-POS-02c6a514-52
0.673
ALP-POS-305f6ec3-49
0.673
ALP-POS-305f6ec3-59
0.673
ALP-POS-02c6a514-12
0.673
ALP-POS-95f71980-4
0.673
ALP-POS-305f6ec3-57
0.673
ALP-POS-305f6ec3-56
0.670
ALP-POS-02c6a514-22
0.667
PET-UNK-48ab5cd7-3
0.667
ALP-POS-305f6ec3-41
0.667
ALP-POS-305f6ec3-44
0.667
PET-UNK-48ab5cd7-2
0.667
ALP-POS-305f6ec3-27
0.667
ALP-POS-305f6ec3-46
0.667
MAT-POS-f2460aef-4
0.660
MAT-POS-f2460aef-5
0.660
ALP-POS-02c6a514-6
0.660
ALP-POS-02c6a514-46
0.660
ALP-POS-02c6a514-49
0.660
ALP-POS-02c6a514-50
0.660
ALP-POS-305f6ec3-14
0.660
ALP-POS-305f6ec3-55
0.660
PET-UNK-48ab5cd7-1
0.660
ALP-POS-95f71980-24
0.660
ALP-POS-95f71980-25
0.660
ALP-POS-95f71980-7
0.660
MAT-POS-f2460aef-3
0.660
ALP-POS-95f71980-22
0.660
ALP-POS-305f6ec3-6
0.660
ALP-POS-305f6ec3-48
0.660
ALP-POS-305f6ec3-28
0.657
ALP-POS-305f6ec3-2
0.653
ALP-POS-95f71980-23
0.653
ALP-POS-95f71980-6
0.653
ALP-POS-95f71980-29
0.653
ALP-POS-02c6a514-40
0.650
ALP-POS-02c6a514-51
0.650
ALP-POS-305f6ec3-52
0.647
ALP-POS-305f6ec3-38
0.647
ALP-POS-305f6ec3-39
0.647
ALP-POS-305f6ec3-40
0.647
ALP-POS-305f6ec3-3
0.647
ALP-POS-305f6ec3-23
0.644
ALP-POS-305f6ec3-33
0.641
ALP-POS-02c6a514-17
0.635
ALP-POS-305f6ec3-50
0.635
ALP-POS-305f6ec3-54
0.635
ALP-POS-305f6ec3-20
0.635
ALP-POS-95f71980-18
0.635
ALP-POS-305f6ec3-19
0.635
ALP-POS-305f6ec3-12
0.629
ALP-POS-305f6ec3-4
0.629
ALP-POS-305f6ec3-35
0.629
PET-UNK-48ab5cd7-6
0.625
ALP-POS-305f6ec3-51
0.623
ALP-POS-305f6ec3-17
0.623
ALP-POS-305f6ec3-45
0.620
ALP-POS-305f6ec3-42
0.617
ALP-POS-305f6ec3-36
0.615
ALP-POS-02c6a514-45
0.611
LON-WEI-babf2c61-9
0.610
ALP-POS-305f6ec3-5
0.606
ALP-POS-305f6ec3-16
0.606
ALP-POS-305f6ec3-10
0.606
ALP-POS-305f6ec3-53
0.602
ALP-POS-305f6ec3-7
0.600
ALP-POS-305f6ec3-1
0.600
ALP-POS-305f6ec3-18
0.600
ALP-POS-95f71980-11
0.600
ALP-POS-305f6ec3-30
0.598
ALP-POS-305f6ec3-47
0.598
ALP-POS-305f6ec3-24
0.593
ALP-POS-305f6ec3-8
0.593
ALP-POS-305f6ec3-9
0.588
WIL-UNI-354943b6-10
0.585
ALP-UNI-fe744232-18
0.585
ALP-POS-305f6ec3-13
0.583
DAR-DIA-48c639f7-10
0.583
ALP-POS-305f6ec3-31
0.579
ALP-POS-305f6ec3-21
0.579