Molecular Properties | |
SMILES: | C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12 |
MW: | 362.08 |
Fraction sp3: | 0.1 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 50.27 |
cLogP: | 3.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
Michael acceptor
triple bond
Filter43_michael_acceptor_sp1
Ketone
alkynyl michael acceptor2
triple_bond
JOH-UNI-3fc3434e-5
1.000
MIC-UNK-67d4a29a-1
0.675
MIC-UNK-67d4a29a-3
0.637
MIC-UNK-67d4a29a-2
0.630
MIC-UNK-67d4a29a-4
0.622
JOH-UNI-ee5ed7c8-13
0.614
JOH-UNI-3fc3434e-13
0.614
JOH-UNI-3fc3434e-1
0.576
JOH-UNI-ee5ed7c8-1
0.576
MAT-POS-bb423b95-7
0.536
DAR-DIA-56cf811e-1
0.484
JAN-GHE-83b26c96-15
0.470
EDG-MED-0da5ad92-1
0.470
JOH-UNI-ee5ed7c8-12
0.449
JOH-UNI-3fc3434e-12
0.449
PET-UNK-5ecb6237-1
0.446
VLA-UCB-05e51b3f-17
0.440
PET-UNK-12d8d43f-1
0.440
PET-UNK-a692de38-1
0.436
PET-UNK-12d8d43f-2
0.436
DAR-DIA-076fb6ea-5
0.433
DAR-DIA-076fb6ea-15
0.432
VLA-UCB-05e51b3f-15
0.424
PET-UNK-6c2be958-1
0.424
DAR-DIA-076fb6ea-8
0.423
JOH-UNI-a38a7bdd-2
0.421
JOH-UNI-a38a7bdd-1
0.421
DAR-DIA-56cf811e-2
0.418
JOH-UNI-3fc3434e-9
0.417
JOH-UNI-ee5ed7c8-9
0.417
MIC-UNK-50cce87d-2
0.416
EDJ-MED-6ab52e52-1
0.416
NAU-LAT-4ce8bf23-2
0.412
JOH-UNI-50ce7ec3-2
0.411
MIC-UNK-668ac5de-1
0.409
PET-UNK-6314f867-3
0.409
MIC-UNK-50cce87d-3
0.407
RUB-POS-1325a9ea-3
0.407
DAR-DIA-076fb6ea-1
0.406
VLA-UCB-05e51b3f-16
0.406
MIC-UNK-51049f1a-6
0.400
JOH-UNI-a38a7bdd-5
0.400
DAR-DIA-076fb6ea-11
0.398
DAR-DIA-076fb6ea-3
0.398
JOH-UNI-50ce7ec3-1
0.398
MIC-UNK-50cce87d-4
0.398
RUB-POS-1325a9ea-9
0.398
JOH-UNI-ee5ed7c8-2
0.396
ALP-UNI-44c99a80-1
0.396
DAR-DIA-56cf811e-3
0.396
JOH-UNI-3fc3434e-2
0.396
MIC-UNK-51049f1a-5
0.394
ALP-UNI-44c99a80-4
0.392
RUB-POS-1325a9ea-2
0.391
MIC-UNK-50cce87d-1
0.391
JOH-UNI-a38a7bdd-6
0.388
DAR-DIA-076fb6ea-7
0.385
DAR-DIA-56cf811e-5
0.382
JAN-GHE-83b26c96-16
0.382
MAT-POS-90fd5f68-10
0.380
PET-UNK-bbe8d7ff-2
0.376
EDJ-MED-c5ca5386-1
0.376
JOH-UNI-3fc3434e-10
0.376
JOH-UNI-ee5ed7c8-10
0.376
MAT-POS-90fd5f68-28
0.376
JOH-UNI-ee5ed7c8-3
0.375
JOH-UNI-3fc3434e-3
0.375
MAT-POS-90fd5f68-3
0.374
DAR-DIA-076fb6ea-9
0.373
DAR-DIA-076fb6ea-16
0.372
JOH-UNI-a38a7bdd-3
0.372
MAT-POS-8feb6e35-1
0.371
MAT-POS-90fd5f68-7
0.371
MAT-POS-90fd5f68-25
0.371
PET-UNK-d899bab6-1
0.371
DAR-DIA-076fb6ea-12
0.369
EDJ-MED-49816e9b-3
0.368
MAT-POS-29385cc1-4
0.365
PET-UNK-8df914d1-3
0.364
PET-UNK-d899bab6-2
0.364
PET-UNK-e8c7a26f-2
0.363
PET-UNK-bbe8d7ff-1
0.362
JAN-GHE-d851b096-1
0.361
MAT-POS-c20a539d-3
0.360
MAT-POS-90fd5f68-21
0.360
ADA-UCB-6c2cb422-1
0.359
MIC-UNK-7574fcc6-1
0.358
DAR-DIA-076fb6ea-2
0.358
JOH-UNI-a38a7bdd-4
0.358
JAN-GHE-5a013bed-9
0.357
DAR-DIA-076fb6ea-6
0.357
ANN-UNI-98d2bf15-3
0.356
JOH-UNI-abfda500-5
0.356
TRY-UNI-714a760b-3
0.356
DAR-DIA-6a49afbe-1
0.355
RUB-POS-1325a9ea-14
0.354
PET-UNK-e274cad4-1
0.354
BAR-COM-ebf5acce-6
0.354
PET-UNK-d899bab6-3
0.354
BAR-COM-ebf5acce-9
0.354