Molecular Properties | |
SMILES: | O=C1C(c2cncc3ccccc23)=CCCC12CCOc1ccc(Cl)cc12 |
MW: | 375.1 |
Fraction sp3: | 0.22 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 1 |
TPSA: | 39.19 |
cLogP: | 5.36 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated double bonds (2)
Ketones
Filter44_michael_acceptor2
Ketone
vinyl michael acceptor1
EDJ-MED-159244ea-1
0.495
MAT-POS-983b399a-1
0.495
ALP-POS-477dc5b7-4
0.495
ALP-POS-e0fe77e5-7
0.490
ALP-POS-477dc5b7-5
0.490
MAT-POS-e20a5dfb-1
0.490
MAT-POS-e20a5dfb-2
0.490
VLA-UCB-50c39ae8-2
0.490
VLA-UCB-05e51b3f-5
0.490
BEN-BAS-c2bc0d80-6
0.490
MAT-POS-94643566-1
0.490
BEN-BAS-c2bc0d80-3
0.485
VLA-UCB-05e51b3f-6
0.476
VLA-UCB-50c39ae8-3
0.476
VLA-UCB-34f3ed0c-12
0.476
MAT-POS-2905de8c-3
0.441
BRU-THA-73c97d88-1
0.438
JAG-UCB-f37eaa14-3
0.433
EDJ-MED-159244ea-3
0.429
MAT-POS-983b399a-3
0.429
VLA-UCB-29506327-1
0.429
VLA-UNK-cf7facf1-1
0.429
VLA-UCB-34f3ed0c-11
0.429
EDG-MED-971238d3-1
0.427
MAT-POS-9db1e783-1
0.427
VLA-UNK-c65c1026-1
0.421
DAR-DIA-0f7b7cd9-8
0.421
MAT-POS-2905de8c-2
0.419
EDG-MED-90036822-86
0.415
EDJ-MED-f893e2a1-8
0.414
MAT-POS-8e4737f4-1
0.413
DAR-DIA-6a508060-10
0.413
BEN-DND-a7517465-4
0.413
EDJ-MED-e4b030d8-13
0.413
EDG-MED-971238d3-6
0.413
EDG-MED-0e5afe9d-3
0.411
DAR-DIA-0f7b7cd9-9
0.411
EDJ-MED-d08626de-2
0.411
PET-UNK-29afea89-2
0.411
EDJ-MED-d08626de-1
0.411
MAT-POS-90505e2b-1
0.411
MAT-POS-ec6d90b7-1
0.411
MAT-POS-ec6d90b7-2
0.411
EDG-MED-90036822-2
0.409
VLA-UNK-ba665ac8-1
0.409
MAT-POS-e6dd326d-1
0.407
MAT-POS-45b13633-1
0.407
PET-UNK-29afea89-1
0.407
VLA-UNK-c65c1026-6
0.407
EDG-MED-971238d3-5
0.407
MAT-POS-2bb0cf2b-1
0.407
VLA-UNK-c65c1026-2
0.407
EDG-MED-971238d3-4
0.406
EDJ-MED-159244ea-2
0.406
MAT-POS-983b399a-2
0.406
EDG-MED-971238d3-11
0.406
PET-UNK-407a74a5-5
0.406
MAT-POS-2905de8c-1
0.406
MAT-POS-3b97339c-2
0.406
EDG-MED-90036822-100
0.405
MAT-POS-e6dd326d-2
0.404
MAT-POS-45b13633-2
0.404
EDG-MED-90036822-3
0.404
EDG-MED-90036822-4
0.404
JOH-UNI-6e27fddc-4
0.402
MAT-POS-e6dd326d-4
0.402
EDG-MED-971238d3-7
0.402
EDG-MED-4c68219f-6
0.402
EDG-MED-4c68219f-10
0.402
RAL-THA-58fba2bc-2
0.402
EDG-MED-4c68219f-12
0.402
PET-UNK-acd70dee-1
0.400
BEN-BAS-c2bc0d80-7
0.400
EDG-MED-971238d3-9
0.400
JAG-UCB-706446eb-3
0.400
EDG-MED-971238d3-3
0.400
EDG-MED-90036822-13
0.400
RAL-THA-58fba2bc-3
0.400
JAG-UCB-706446eb-1
0.398
MAT-POS-9db1e783-2
0.398
EDG-MED-971238d3-2
0.398
MAT-POS-e6dd326d-10
0.397
EDJ-MED-6864a934-10
0.397
DAR-DIA-ecdbc7dd-16
0.397
ALP-POS-e0fe77e5-8
0.396
PET-UNK-824b5c6a-1
0.396
MIK-ENA-fc9ceda2-1
0.396
VLA-UCB-34f3ed0c-3
0.395
EDG-MED-90036822-34
0.395
MAT-POS-e6dd326d-11
0.395
MIC-UNK-6e9f8a43-2
0.394
KAD-UNI-cb0f2bbc-22
0.393
MAT-POS-61f37a1a-3
0.393
EDG-MED-90036822-72
0.393
RAL-THA-e002e396-1
0.393
EDG-MED-90036822-28
0.393
EDG-MED-90036822-63
0.393
EDG-MED-90036822-29
0.393
RAL-THA-e002e396-11
0.393
ED_-GRI-5b13fbe2-40
0.391