Molecular Properties | |
SMILES: | CC#CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1 |
MW: | 471.23 |
Fraction sp3: | 0.28 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 62.3 |
cLogP: | 4.97 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
triple bond
Filter43_michael_acceptor_sp1
Long aliphatic chain
alkynyl michael acceptor1
LON-WEI-2e27a2e5-2
0.742
JOE-NOR-4e4adc6b-1
0.739
PET-UNK-7d68125a-4
0.736
LON-POS-586a7c45-1
0.733
LON-WEI-adc59df6-47
0.733
PAU-WEI-5b8d5051-1
0.733
ALP-POS-02c6a514-11
0.733
PET-UNK-7d68125a-2
0.728
PET-UNK-7d68125a-3
0.728
ALP-POS-95f71980-21
0.717
LON-WEI-2e27a2e5-1
0.717
MAT-POS-f2460aef-1
0.717
MAT-POS-f2460aef-2
0.717
ALP-POS-02c6a514-26
0.717
PET-UNK-7d68125a-1
0.713
ALP-POS-95f71980-17
0.710
ALP-POS-95f71980-2
0.710
ALP-POS-305f6ec3-48
0.705
ALP-POS-95f71980-22
0.705
ALP-UNI-c3ef0aba-3
0.705
ALP-POS-02c6a514-46
0.705
ALP-POS-305f6ec3-6
0.705
ALP-POS-305f6ec3-59
0.702
ALP-POS-95f71980-4
0.702
ALP-POS-305f6ec3-49
0.702
ALP-POS-02c6a514-52
0.702
ALP-POS-02c6a514-12
0.702
ALP-POS-02c6a514-33
0.698
ALP-POS-305f6ec3-27
0.695
ALP-POS-305f6ec3-46
0.695
PET-UNK-48ab5cd7-2
0.695
PET-UNK-48ab5cd7-3
0.695
ALP-POS-305f6ec3-44
0.695
ALP-POS-305f6ec3-41
0.695
ALP-POS-02c6a514-22
0.695
ALP-POS-305f6ec3-52
0.691
PET-UNK-48ab5cd7-1
0.688
ALP-POS-95f71980-7
0.688
ALP-POS-95f71980-24
0.688
ALP-POS-305f6ec3-55
0.688
ALP-POS-95f71980-25
0.688
ALP-POS-305f6ec3-14
0.688
ALP-POS-02c6a514-25
0.688
MAT-POS-f2460aef-3
0.688
MAT-POS-f2460aef-4
0.688
MAT-POS-f2460aef-5
0.688
ALP-POS-02c6a514-6
0.688
ALP-POS-02c6a514-49
0.688
ALP-POS-02c6a514-50
0.688
ALP-POS-95f71980-23
0.680
ALP-POS-95f71980-29
0.680
ALP-POS-305f6ec3-2
0.680
ALP-POS-95f71980-6
0.680
ALP-POS-305f6ec3-56
0.680
ALP-POS-02c6a514-17
0.677
ALP-POS-02c6a514-51
0.677
ALP-POS-305f6ec3-3
0.673
ALP-POS-305f6ec3-38
0.673
ALP-POS-305f6ec3-39
0.673
ALP-POS-305f6ec3-40
0.673
ALP-POS-305f6ec3-57
0.667
ALP-POS-305f6ec3-28
0.667
ALP-POS-305f6ec3-33
0.667
ALP-POS-305f6ec3-20
0.660
ALP-POS-305f6ec3-19
0.660
ALP-POS-02c6a514-40
0.660
ALP-POS-95f71980-18
0.660
ALP-POS-305f6ec3-54
0.660
ALP-POS-305f6ec3-50
0.660
ALP-POS-305f6ec3-1
0.654
ALP-POS-305f6ec3-4
0.653
ALP-POS-305f6ec3-12
0.653
ALP-POS-305f6ec3-23
0.653
ALP-POS-305f6ec3-35
0.653
ALP-POS-305f6ec3-17
0.647
ALP-POS-305f6ec3-51
0.647
ALP-POS-305f6ec3-16
0.644
ALP-POS-305f6ec3-42
0.641
ALP-POS-305f6ec3-18
0.638
LON-WEI-babf2c61-9
0.635
ALP-POS-02c6a514-45
0.635
ALP-POS-305f6ec3-10
0.629
ALP-POS-305f6ec3-45
0.629
ALP-POS-305f6ec3-5
0.629
ALP-POS-305f6ec3-36
0.623
ALP-POS-95f71980-11
0.623
ALP-POS-305f6ec3-7
0.623
ALP-POS-305f6ec3-25
0.622
PET-UNK-48ab5cd7-6
0.618
DAR-DIA-48c639f7-9
0.612
WIL-UNI-354943b6-10
0.608
ALP-UNI-fe744232-18
0.608
DAR-DIA-48c639f7-10
0.606
ALP-POS-305f6ec3-47
0.606
ALP-POS-305f6ec3-30
0.606
ALP-POS-305f6ec3-13
0.604
ALP-POS-305f6ec3-31
0.600
ALP-POS-305f6ec3-32
0.600
ALP-POS-305f6ec3-8
0.600
ALP-POS-305f6ec3-21
0.600