Molecular Properties | |
SMILES: | C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21 |
MW: | 369.09 |
Fraction sp3: | 0.21 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 62.74 |
cLogP: | 2.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
triple bond
Filter43_michael_acceptor_sp1
alkynyl michael acceptor2
triple_bond
JOH-UNI-ee5ed7c8-12
1.000
JOH-UNI-3fc3434e-4
0.622
JOH-UNI-ee5ed7c8-4
0.622
EDG-MED-0da5ad92-1
0.465
JAN-GHE-83b26c96-15
0.465
JOH-UNI-ee5ed7c8-5
0.449
JOH-UNI-3fc3434e-5
0.449
MAT-POS-bb423b95-7
0.446
MIC-UNK-67d4a29a-1
0.446
JOH-UNI-3fc3434e-13
0.423
JOH-UNI-ee5ed7c8-13
0.423
MIC-UNK-67d4a29a-3
0.421
MIC-UNK-67d4a29a-2
0.417
MIC-UNK-67d4a29a-4
0.412
DAR-DIA-56cf811e-2
0.400
EDJ-MED-a364e151-2
0.400
DAR-DIA-56cf811e-1
0.390
PET-UNK-a692de38-1
0.390
PET-UNK-f92d7c0c-7
0.380
EDJ-MED-a364e151-3
0.379
PET-UNK-f92d7c0c-3
0.378
PET-UNK-bbe8d7ff-2
0.375
JOH-UNI-ee5ed7c8-9
0.373
JOH-UNI-3fc3434e-9
0.373
PET-UNK-5ecb6237-1
0.370
EDJ-MED-976da9a6-1
0.370
EDJ-MED-976da9a6-2
0.370
VLA-UCB-05e51b3f-17
0.364
PET-UNK-12d8d43f-1
0.364
PET-UNK-12d8d43f-2
0.363
BAR-COM-ebf5acce-13
0.362
PET-UNK-8df914d1-5
0.362
PET-UNK-bbe8d7ff-1
0.361
JOH-UNI-a38a7bdd-5
0.358
DAR-DIA-076fb6ea-16
0.357
PET-UNK-8df914d1-4
0.356
VLA-UCB-05e51b3f-3
0.355
BAR-COM-ebf5acce-9
0.353
JOH-UNI-a38a7bdd-7
0.352
VLA-UCB-05e51b3f-15
0.350
PET-UNK-6c2be958-1
0.350
BAR-COM-ebf5acce-2
0.350
DAR-DIA-076fb6ea-5
0.349
JOH-UNI-ee5ed7c8-10
0.349
JOH-UNI-3fc3434e-10
0.349
JOH-UNI-a38a7bdd-6
0.349
PET-UNK-f92d7c0c-5
0.348
PET-UNK-f92d7c0c-4
0.348
JAN-GHE-d851b096-1
0.347
BAR-COM-ebf5acce-1
0.347
DAR-DIA-076fb6ea-15
0.346
BAR-COM-ebf5acce-7
0.346
DAR-DIA-076fb6ea-2
0.343
JOH-UNI-a38a7bdd-3
0.343
JOH-UNI-a38a7bdd-4
0.343
DAR-DIA-076fb6ea-7
0.343
DAR-DIA-076fb6ea-6
0.343
BAR-COM-ebf5acce-11
0.343
JOH-UNI-a38a7bdd-9
0.340
JOH-UNI-50ce7ec3-2
0.340
DAR-DIA-076fb6ea-8
0.340
JOH-UNI-a38a7bdd-8
0.340
JAN-GHE-5a013bed-5
0.337
JAN-GHE-83b26c96-16
0.337
JOH-UNI-a38a7bdd-1
0.337
JOH-UNI-a38a7bdd-2
0.337
DAR-DIA-076fb6ea-1
0.337
VLA-UCB-05e51b3f-16
0.337
BAR-COM-ebf5acce-8
0.336
DAR-DIA-076fb6ea-14
0.336
DAR-DIA-076fb6ea-9
0.336
PET-UNK-e8c7a26f-2
0.333
DAR-DIA-076fb6ea-3
0.333
DAR-DIA-076fb6ea-12
0.333
DAR-DIA-56cf811e-4
0.333
DAR-DIA-076fb6ea-11
0.333
PET-UNK-8df914d1-3
0.333
EDJ-MED-6e43a462-13
0.333
BAR-COM-ebf5acce-3
0.333
BAR-COM-ebf5acce-12
0.333
DAR-DIA-076fb6ea-10
0.330
DAR-DIA-56cf811e-3
0.330
DAR-DIA-076fb6ea-4
0.330
DAR-DIA-076fb6ea-13
0.330
NAU-LAT-4ce8bf23-2
0.330
JOH-UNI-50ce7ec3-1
0.330
PET-UNK-f92d7c0c-9
0.330
BAR-COM-ebf5acce-15
0.330
EDJ-MED-b24713dc-2
0.330
ALP-UNI-44c99a80-4
0.327
BAR-COM-ebf5acce-14
0.327
BAR-COM-ebf5acce-6
0.327
EDJ-MED-6e43a462-11
0.327
TRY-UNI-714a760b-3
0.326
EDG-MED-0da5ad92-21
0.326
BAR-COM-ebf5acce-5
0.324
BEN-DND-1e24cf73-2
0.324
SAM-UNK-2684b532-14
0.323
PET-UNK-f92d7c0c-6
0.323
PET-UNK-f92d7c0c-1
0.323