Molecular Properties | |
SMILES: | Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)C#N)c1ccc(C(C)(C)C)cc1 |
MW: | 472.23 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 86.09 |
cLogP: | 4.78 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Cyano carbonyl compounds
N-C-Hal or cyano methyl
Long aliphatic chain
acyl_cyanide
MAT-POS-f2460aef-1
DAR-DIA-48c639f7-9
0.851
DAR-DIA-48c639f7-16
0.742
DAR-DIA-48c639f7-11
0.729
ALP-POS-02c6a514-44
0.719
PAU-WEI-df8f33bc-2
0.719
DAR-DIA-48c639f7-15
0.711
ALF-EVA-719172df-5
0.707
ALF-EVA-719172df-2
0.704
ALF-EVA-719172df-3
0.697
DAR-DIA-48c639f7-12
0.690
DAR-DIA-48c639f7-18
0.690
ALP-POS-d0876c20-1
0.690
ALF-EVA-719172df-1
0.683
DAR-DIA-48c639f7-14
0.645
DAR-DIA-48c639f7-13
0.633
PAU-WEI-5b8d5051-2
0.606
PET-UNK-7d68125a-4
0.594
ALF-EVA-46063d6e-4
0.592
ALF-EVA-46063d6e-1
0.590
JOE-NOR-4e4adc6b-1
0.583
ALF-EVA-46063d6e-6
0.579
ALF-EVA-719172df-4
0.575
ALF-EVA-46063d6e-3
0.575
PET-UNK-7d68125a-2
0.573
PET-UNK-7d68125a-3
0.573
DAR-DIA-48c639f7-17
0.571
ALP-UNI-c3ef0aba-3
0.571
MIC-UNK-96659df2-3
0.568
MIC-UNK-9ffaa625-1
0.564
ALF-EVA-46063d6e-2
0.563
PET-UNK-7d68125a-1
0.562
CHE-UNK-ae827f53-1
0.559
MIC-UNK-96659df2-4
0.557
MIC-UNK-96659df2-2
0.552
ALF-EVA-719172df-7
0.551
ALP-POS-02c6a514-33
0.551
DAR-DIA-48c639f7-1
0.550
LON-WEI-2e27a2e5-2
0.549
DAR-DIA-2b784ede-54
0.549
MIC-UNK-9ffaa625-2
0.549
ALP-POS-02c6a514-26
0.548
ALP-POS-305f6ec3-44
0.547
DAR-DIA-48c639f7-2
0.545
ALP-POS-02c6a514-11
0.544
PAU-WEI-5b8d5051-1
0.544
LON-WEI-adc59df6-47
0.544
LON-POS-586a7c45-1
0.544
ALF-EVA-46063d6e-7
0.543
ALP-POS-305f6ec3-48
0.542
ALP-POS-02c6a514-25
0.542
DAR-DIA-48c639f7-8
0.541
ALP-POS-02c6a514-52
0.538
DAR-DIA-48c639f7-7
0.536
MAT-POS-f2460aef-2
0.533
MAT-POS-f2460aef-1
0.533
LON-WEI-2e27a2e5-1
0.533
ALP-POS-95f71980-21
0.533
ALP-POS-305f6ec3-41
0.533
PET-UNK-48ab5cd7-3
0.533
ALP-POS-780445ae-3
0.531
MIC-UNK-96659df2-1
0.529
ALP-POS-95f71980-2
0.528
ALP-POS-95f71980-17
0.528
ALP-POS-305f6ec3-6
0.528
ALP-POS-305f6ec3-55
0.528
ALP-POS-02c6a514-46
0.528
MAT-POS-f2460aef-4
0.528
ALP-POS-95f71980-22
0.528
ALP-POS-95f71980-24
0.528
ALP-POS-02c6a514-49
0.528
DAR-DIA-48c639f7-6
0.526
DAR-DIA-48c639f7-4
0.526
ALP-POS-95f71980-4
0.523
ALP-POS-305f6ec3-49
0.523
ALP-POS-305f6ec3-59
0.523
ALP-POS-02c6a514-12
0.523
ALP-POS-305f6ec3-56
0.523
ALP-POS-95f71980-6
0.523
ALP-POS-95f71980-23
0.523
ALP-POS-02c6a514-13
0.523
DAR-DIA-48c639f7-5
0.522
ALP-POS-02c6a514-22
0.519
ALP-POS-305f6ec3-27
0.519
ALP-POS-305f6ec3-46
0.519
PET-UNK-48ab5cd7-2
0.519
ALP-POS-305f6ec3-3
0.518
ALP-POS-305f6ec3-40
0.518
ALP-POS-305f6ec3-52
0.518
LON-WEI-babf2c61-2
0.514
ALP-POS-305f6ec3-14
0.514
MAT-POS-f2460aef-3
0.514
ALP-POS-02c6a514-6
0.514
ALP-POS-02c6a514-50
0.514
ALP-POS-95f71980-25
0.514
ALP-POS-95f71980-7
0.514
MAT-POS-f2460aef-5
0.514
PET-UNK-48ab5cd7-1
0.514
DAR-DIA-48c639f7-3
0.513
ALP-POS-305f6ec3-2
0.509
LON-WEI-babf2c61-3
0.509