Molecular Properties | |
SMILES: | CC#CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12 |
MW: | 390.08 |
Fraction sp3: | 0.14 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 59.5 |
cLogP: | 3.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
acyclic_imide
triple bond
Filter43_michael_acceptor_sp1
alkynyl michael acceptor1
MAT-POS-e69ad64a-2
MAT-POS-e69ad64a-2
0.700
NIR-THE-47736cde-1
0.700
NIR-THE-47736cde-2
0.700
NIR-THE-2069301b-1
0.692
ALF-EVA-a24cc7ce-2
0.670
DAR-DIA-b4e9dd8d-3
0.653
DAR-DIA-b4e9dd8d-1
0.653
DAR-DIA-b4e9dd8d-6
0.653
JOH-UNI-21fd6073-3
0.608
VLA-UCB-50c39ae8-1
0.583
VLA-UCB-05e51b3f-4
0.583
VLA-UCB-05e51b3f-9
0.550
VLA-UCB-50c39ae8-6
0.550
MAT-POS-090737b9-1
0.545
VLA-UCB-05e51b3f-10
0.545
VLA-UCB-50c39ae8-7
0.545
DAR-DIA-5ff57136-11
0.544
JOH-UNI-21fd6073-4
0.542
DAR-DIA-5ff57136-14
0.539
VLA-UCB-34f3ed0c-1
0.538
VLA-UNK-5c5a631c-3
0.534
EDJ-MED-12c115cc-1
0.532
EDJ-MED-12c115cc-2
0.532
MAT-POS-bbbbc21a-2
0.532
MAT-POS-f7918075-2
0.532
MAK-UNK-3875bbc8-2
0.531
WIL-UCB-7ba4ac3a-2
0.531
PET-UNK-064639eb-6
0.525
PET-UNK-064639eb-3
0.525
VLA-UCB-34f3ed0c-19
0.524
VLA-UCB-34f3ed0c-20
0.519
MAT-POS-9db1e783-3
0.514
DAR-DIA-5ff57136-9
0.514
DAR-DIA-5ff57136-19
0.514
DAR-DIA-5ff57136-1
0.505
DAR-DIA-5ff57136-2
0.505
JOH-UNI-21fd6073-1
0.504
DAR-DIA-5ff57136-16
0.500
JOH-UNI-21fd6073-2
0.496
DAR-DIA-5ff57136-10
0.495
DAR-DIA-5ff57136-18
0.495
VLA-UCB-50c39ae8-4
0.491
VLA-UCB-05e51b3f-7
0.491
VLA-UNK-4b5c0188-1
0.491
DAR-DIA-5ff57136-13
0.491
DAR-DIA-5ff57136-12
0.487
JOH-UNI-ea72002d-7
0.486
DAR-DIA-5ff57136-15
0.486
DAR-DIA-5ff57136-17
0.477
JOH-UNI-ea72002d-6
0.477
JOH-UNI-ea72002d-1
0.468
VLA-UNK-5c5a631c-2
0.468
VLA-UCB-1dbca3b4-15
0.465
MAT-POS-b3e365b9-1
0.465
MAT-POS-b3e365b9-2
0.465
MAT-POS-f7918075-1
0.465
ALP-UNI-44c99a80-2
0.464
MAR-UCB-6ab2ec87-5
0.460
ALP-UNI-44c99a80-3
0.455
ALF-EVA-5b152d2f-1
0.452
MAK-UNK-83e0a0b4-3
0.448
VLA-UNK-5c5a631c-1
0.443
ALF-EVA-5b152d2f-4
0.438
DAR-DIA-6a508060-1
0.433
ALF-EVA-5b152d2f-6
0.430
EDJ-MED-e4b030d8-11
0.429
ADA-UCB-dc2b944c-13
0.429
MAT-POS-8a69d52e-6
0.429
BRU-THA-01b12488-1
0.429
MAT-POS-8a69d52e-4
0.429
ADA-UCB-dc2b944c-14
0.429
MAT-POS-8a69d52e-5
0.429
MAT-POS-8a69d52e-7
0.429
ALP-POS-d3acb8cc-2
0.425
ALP-POS-d3acb8cc-4
0.425
ALP-POS-d3acb8cc-1
0.425
MAT-POS-8a69d52e-1
0.425
NIR-WEI-acbd6416-2
0.425
MAT-POS-8a69d52e-3
0.425
EDJ-MED-e4b030d8-2
0.425
MAT-POS-8a69d52e-2
0.425
ALP-POS-d3acb8cc-3
0.425
ERI-UCB-b3e6b0c2-1
0.425
FRA-DIA-a1f3a927-1
0.425
EDJ-MED-e4b030d8-3
0.425
DAR-DIA-b4e9dd8d-2
0.421
DAR-DIA-b4e9dd8d-4
0.421
DAR-DIA-b4e9dd8d-5
0.421
MAK-UNK-8be7dca9-10
0.421
BEN-BAS-5c03e89e-1
0.421
DAR-DIA-6a508060-2
0.419
EDJ-MED-e4b030d8-6
0.418
MAT-POS-e69ad64a-1
0.418
DAR-DIA-5ff57136-7
0.417
MAT-POS-2e8b2191-3
0.415
ADA-UCB-dc2b944c-16
0.415
MAT-POS-2e8b2191-2
0.415
PET-UNK-064639eb-1
0.413
PET-UNK-064639eb-4
0.413
ALF-EVA-ced740bd-4
0.412