Molecule Details
| Molecular Properties | |
| SMILES: | C#CC(=O)N1CCOc2cncc(NC(=O)Cc3cccc(Cl)c3)c21 |
| MW: | 355.07 |
| Fraction sp3: | 0.17 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 71.53 |
| cLogP: | 2.27 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
activated_acetylene
triple bond
Filter43_michael_acceptor_sp1
alkynyl michael acceptor2
triple_bond
JOH-UNI-3fc3434e-4
1.000
JOH-UNI-ee5ed7c8-12
0.622
JOH-UNI-3fc3434e-12
0.622
EDJ-MED-a364e151-2
0.529
EDJ-MED-a364e151-3
0.506
EDJ-MED-976da9a6-2
0.505
EDJ-MED-976da9a6-1
0.457
JAN-GHE-5a013bed-10
0.440
EDG-MED-0da5ad92-21
0.435
JOH-UNI-abfda500-4
0.432
ALP-POS-95b75b4d-6
0.430
MAT-POS-bb423b95-9
0.429
PET-UNK-8df914d1-3
0.425
RUB-POS-1325a9ea-13
0.424
PET-UNK-7f7e354d-7
0.424
RUB-POS-1325a9ea-12
0.424
JOH-UNI-ee5ed7c8-1
0.423
JOH-UNI-3fc3434e-1
0.423
SAM-UNK-2684b532-12
0.422
JIN-POS-6dc588a4-4
0.422
RUB-POS-1325a9ea-11
0.419
ALP-POS-95b75b4d-8
0.419
SAM-UNK-2684b532-13
0.419
JOH-UNI-abfda500-5
0.416
ANN-UNI-98d2bf15-3
0.416
TRY-UNI-714a760b-3
0.416
MAT-POS-f7918075-8
0.415
EDJ-MED-c8e7a002-12
0.413
EDJ-MED-6ab52e52-1
0.413
MIC-UNK-50cce87d-2
0.413
EDJ-MED-239d8ca5-1
0.412
MAK-UNK-6ca90168-23
0.411
RUB-POS-1325a9ea-4
0.411
JIN-POS-6dc588a4-18
0.411
TRY-UNI-714a760b-6
0.409
PET-UNK-b1ef24dc-1
0.409
PET-UNK-b1ef24dc-2
0.409
JIN-POS-6dc588a4-13
0.409
PET-UNK-e274cad4-6
0.409
SAM-UNK-2684b532-11
0.407
RUB-POS-1325a9ea-19
0.407
MAT-POS-90fd5f68-38
0.406
ABI-SAT-4d06482b-2
0.404
MAT-POS-f7918075-5
0.404
PET-UNK-b1ef24dc-3
0.404
JIN-POS-6dc588a4-12
0.404
RUB-POS-1325a9ea-5
0.404
MAT-POS-bb423b95-8
0.404
MAT-POS-199e2e7c-1
0.404
MAT-POS-bb423b95-2
0.404
JIN-POS-6dc588a4-10
0.404
JIN-POS-6dc588a4-14
0.404
ALP-POS-95b75b4d-7
0.402
ADA-UCB-6c2cb422-1
0.402
VLA-UCB-00f2c2b3-7
0.402
JOH-UNI-ee5ed7c8-3
0.402
JOH-UNI-3fc3434e-3
0.402
MAT-POS-f7918075-4
0.400
MIC-UNK-8971c93c-1
0.400
MAT-POS-c20a539d-3
0.400
AGN-NEW-c7b24fe3-5
0.400
EDJ-MED-239d8ca5-2
0.400
EDJ-MED-a364e151-1
0.400
RUB-POS-1325a9ea-15
0.400
RUB-POS-1325a9ea-8
0.400
MAT-POS-14ad9fe9-1
0.398
ALP-POS-95b75b4d-5
0.398
MAT-POS-bb423b95-4
0.398
MIC-UNK-51049f1a-6
0.398
MAT-POS-bb423b95-1
0.398
RUB-POS-1325a9ea-1
0.396
RUB-POS-1325a9ea-14
0.396
MAT-POS-f7918075-7
0.396
PET-UNK-e274cad4-1
0.396
JIN-POS-6dc588a4-22
0.394
PET-UNK-6314f867-3
0.392
MAT-POS-90fd5f68-37
0.392
MIC-UNK-f2576da4-1
0.392
MIC-UNK-668ac5de-1
0.392
MAT-POS-bb423b95-5
0.391
MIC-UNK-d935700b-1
0.391
JIN-POS-6dc588a4-3
0.391
PET-UNK-8df914d1-5
0.391
PET-UNK-b1ef24dc-4
0.389
MIC-UNK-d935700b-2
0.389
MIC-UNK-50cce87d-1
0.389
RUB-POS-1325a9ea-2
0.389
MIC-UNK-50cce87d-3
0.389
EDJ-MED-076d6e64-1
0.389
RUB-POS-1325a9ea-3
0.389
EDJ-MED-c5ca5386-1
0.389
MAT-POS-90fd5f68-1
0.388
EDG-MED-0da5ad92-16
0.386
PET-UNK-8df914d1-4
0.386
MAT-POS-90fd5f68-3
0.386
JIN-POS-6dc588a4-11
0.385
MAT-POS-f7918075-3
0.385
MIC-UNK-08cd9c58-1
0.385
MIC-UNK-7574fcc6-1
0.385
MAT-POS-90fd5f68-25
0.384