Molecular Properties | |
SMILES: | Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/C#N)c1ccc(C(C)(C)C)cc1 |
MW: | 498.24 |
Fraction sp3: | 0.27 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 86.09 |
cLogP: | 5.34 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
conjugated nitrile group
Acrylonitriles
Activated double bonds (2)
Long aliphatic chain
vinyl michael acceptor1
MAT-POS-f2460aef-1
DAR-DIA-48c639f7-12
0.814
DAR-DIA-48c639f7-15
0.802
DAR-DIA-48c639f7-18
0.796
DAR-DIA-48c639f7-11
0.765
DAR-DIA-48c639f7-10
0.742
DAR-DIA-48c639f7-14
0.726
DAR-DIA-48c639f7-9
0.714
DAR-DIA-48c639f7-13
0.713
PAU-WEI-df8f33bc-2
0.686
ALP-POS-02c6a514-44
0.686
ALF-EVA-719172df-5
0.676
ALF-EVA-719172df-2
0.673
ALF-EVA-719172df-3
0.667
ALP-POS-d0876c20-1
0.660
ALF-EVA-719172df-1
0.654
PET-UNK-7d68125a-4
0.570
ALF-EVA-46063d6e-4
0.569
ALF-EVA-46063d6e-1
0.568
LON-WEI-adc59df6-47
0.566
LON-POS-586a7c45-1
0.566
PAU-WEI-5b8d5051-1
0.566
ALF-EVA-719172df-4
0.554
ALF-EVA-46063d6e-3
0.554
MIC-UNK-96659df2-3
0.547
JOE-NOR-4e4adc6b-1
0.545
ALF-EVA-46063d6e-6
0.544
DAR-DIA-48c639f7-1
0.544
MIC-UNK-9ffaa625-1
0.543
DAR-DIA-2b784ede-54
0.542
ALF-EVA-46063d6e-2
0.541
DAR-DIA-48c639f7-2
0.539
LON-WEI-babf2c61-2
0.537
PET-UNK-7d68125a-3
0.536
PET-UNK-7d68125a-2
0.536
DAR-DIA-48c639f7-17
0.536
ALP-UNI-c3ef0aba-3
0.536
LON-WEI-babf2c61-4
0.532
LON-WEI-babf2c61-3
0.531
MIC-UNK-9ffaa625-2
0.529
PET-UNK-7d68125a-1
0.527
CHE-UNK-ae827f53-1
0.525
PAU-WEI-5b8d5051-2
0.523
ALF-EVA-46063d6e-7
0.523
DAR-DIA-48c639f7-8
0.521
DAR-DIA-48c639f7-4
0.521
DAR-DIA-48c639f7-6
0.521
ALP-POS-02c6a514-33
0.518
DAR-DIA-48c639f7-7
0.517
LON-WEI-2e27a2e5-2
0.514
ALP-POS-95f71980-21
0.514
ALP-POS-02c6a514-26
0.514
ALP-POS-305f6ec3-44
0.513
MIC-UNK-96659df2-4
0.512
MIC-UNK-96659df2-1
0.512
ALP-POS-02c6a514-11
0.509
LON-WEI-babf2c61-1
0.509
ALP-POS-95f71980-2
0.509
ALP-POS-02c6a514-25
0.509
MIC-UNK-96659df2-2
0.508
LON-WEI-babf2c61-9
0.505
ALP-POS-02c6a514-12
0.504
ALP-POS-02c6a514-52
0.504
ALF-EVA-719172df-7
0.504
DAR-DIA-48c639f7-5
0.504
LON-WEI-2e27a2e5-1
0.500
MAT-POS-f2460aef-1
0.500
MAT-POS-f2460aef-2
0.500
ALP-POS-02c6a514-22
0.500
ALP-POS-305f6ec3-46
0.500
ALP-POS-780445ae-3
0.500
ALP-POS-305f6ec3-27
0.500
DAR-DIA-48c639f7-3
0.496
MAT-POS-f2460aef-5
0.496
ALP-POS-02c6a514-46
0.496
MAT-POS-f2460aef-4
0.496
ALP-POS-02c6a514-49
0.496
ALP-POS-305f6ec3-6
0.496
ALP-POS-95f71980-17
0.496
ALP-POS-02c6a514-13
0.492
ALP-POS-95f71980-23
0.491
ALP-POS-305f6ec3-56
0.491
ALP-POS-95f71980-4
0.491
ALP-POS-305f6ec3-49
0.491
ALP-POS-305f6ec3-59
0.491
ALP-POS-305f6ec3-52
0.487
ALP-POS-305f6ec3-41
0.487
PET-UNK-48ab5cd7-2
0.487
PET-UNK-48ab5cd7-3
0.487
ALP-POS-305f6ec3-57
0.483
ALP-POS-95f71980-22
0.483
ALP-POS-95f71980-25
0.483
MAT-POS-f2460aef-3
0.483
ALP-POS-305f6ec3-14
0.483
ALP-POS-95f71980-24
0.483
ALP-POS-02c6a514-6
0.483
ALP-POS-02c6a514-50
0.483
PET-UNK-48ab5cd7-1
0.483
ALP-POS-95f71980-7
0.483
ALP-POS-305f6ec3-48
0.483
ALP-POS-305f6ec3-55
0.483