Molecular Properties | |
SMILES: | C#CCN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12 |
MW: | 376.1 |
Fraction sp3: | 0.18 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 42.43 |
cLogP: | 4.42 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
DAR-DIA-5ff57136-17
0.811
VLA-UNK-4b5c0188-1
0.739
VLA-UNK-5c5a631c-2
0.723
ALP-UNI-44c99a80-3
0.701
ALP-UNI-44c99a80-2
0.694
VLA-UNK-5c5a631c-1
0.680
DAR-DIA-5ff57136-14
0.674
WIL-UCB-7ba4ac3a-2
0.670
MAK-UNK-3875bbc8-2
0.670
MAK-UNK-83e0a0b4-3
0.667
DAR-DIA-5ff57136-15
0.660
DAR-DIA-5ff57136-16
0.660
PET-UNK-064639eb-3
0.660
PET-UNK-064639eb-6
0.660
VLA-UCB-05e51b3f-4
0.656
VLA-UCB-50c39ae8-1
0.656
VLA-UCB-50c39ae8-6
0.653
VLA-UCB-05e51b3f-9
0.653
DAR-DIA-5ff57136-18
0.639
DAR-DIA-5ff57136-10
0.636
VLA-UNK-5c5a631c-3
0.633
VLA-UCB-50c39ae8-7
0.629
MAT-POS-090737b9-1
0.629
VLA-UCB-05e51b3f-10
0.629
DAR-DIA-5ff57136-11
0.626
VLA-UCB-34f3ed0c-1
0.620
JOH-UNI-ea72002d-7
0.610
JOH-UNI-ea72002d-1
0.604
VLA-UCB-34f3ed0c-19
0.604
VLA-UCB-34f3ed0c-20
0.598
JOH-UNI-ea72002d-6
0.598
DAR-DIA-5ff57136-19
0.590
DAR-DIA-5ff57136-12
0.589
MAT-POS-9db1e783-3
0.575
DAR-DIA-5ff57136-9
0.575
VLA-UCB-05e51b3f-7
0.564
VLA-UCB-50c39ae8-4
0.564
JOH-UNI-21fd6073-3
0.549
MAT-POS-b3e365b9-2
0.531
MAT-POS-b3e365b9-1
0.531
VLA-UCB-1dbca3b4-15
0.531
MAT-POS-f7918075-1
0.531
DAR-DIA-6a508060-1
0.525
DAR-DIA-6a508060-2
0.525
ALF-EVA-5b152d2f-4
0.515
ALF-EVA-a24cc7ce-2
0.505
JOH-UNI-21fd6073-4
0.505
NIR-WEI-acbd6416-2
0.500
JOH-UNI-21fd6073-2
0.500
FRA-DIA-a1f3a927-1
0.500
JOH-UNI-21fd6073-1
0.496
MAK-UNK-3875bbc8-1
0.495
ALP-POS-6d96567b-2
0.491
NIR-THE-af15c15d-1
0.491
NIR-THE-5be8b355-1
0.487
NIR-THE-2069301b-1
0.486
ADA-UCB-dc2b944c-10
0.481
MAT-POS-e69ad64a-2
0.476
NIR-THE-47736cde-2
0.476
NIR-THE-47736cde-1
0.476
ALP-POS-a0a4abd7-9
0.475
ALP-POS-a0a4abd7-6
0.475
JOH-UNI-ea72002d-3
0.473
MAK-UNK-83e0a0b4-4
0.471
ALP-POS-a0a4abd7-8
0.463
JOH-UNI-1b27fa5e-2
0.457
ALF-EVA-5b152d2f-1
0.457
MAK-UNK-3875bbc8-3
0.455
BEN-DND-d1eb1f41-17
0.454
ADA-UCB-dc2b944c-9
0.453
JOH-UNI-f51e3bbc-3
0.453
MAK-UNK-83e0a0b4-2
0.452
ALP-POS-ce760d3f-7
0.452
ALP-POS-ce760d3f-3
0.452
BEN-DND-4f474d93-2
0.452
ALP-POS-696356e4-1
0.452
EDG-MED-5d232de5-2
0.452
EDG-MED-5d232de5-1
0.452
JOH-UNI-ea72002d-4
0.451
ALF-EVA-5b152d2f-6
0.449
ALP-POS-82da25a3-2
0.449
ALP-POS-a0a4abd7-7
0.448
BEN-DND-c852c98b-1
0.444
MAK-UNK-8be7dca9-8
0.440
JOH-UNI-f51e3bbc-4
0.440
MAK-UNK-8be7dca9-7
0.439
DAR-DIA-b4e9dd8d-1
0.439
DAR-DIA-b4e9dd8d-3
0.439
DAR-DIA-b4e9dd8d-6
0.439
EDJ-MED-ba7e64f2-1
0.438
BEN-DND-c852c98b-4
0.438
ALF-EVA-a24cc7ce-6
0.434
EDJ-MED-12c115cc-2
0.431
MAT-POS-bbbbc21a-2
0.431
MAT-POS-f7918075-2
0.431
EDJ-MED-12c115cc-1
0.431
BEN-DND-c852c98b-7
0.431
ALF-EVA-5b152d2f-2
0.430
MAK-UNK-8be7dca9-9
0.430
DAR-DIA-5ff57136-1
0.429