Molecular Properties | |
SMILES: | C#CC1(N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1 |
MW: | 402.11 |
Fraction sp3: | 0.25 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 42.43 |
cLogP: | 4.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
MAK-UNK-3875bbc8-2
0.681
WIL-UCB-7ba4ac3a-2
0.681
DAR-DIA-5ff57136-14
0.667
DAR-DIA-5ff57136-13
0.660
DAR-DIA-5ff57136-16
0.653
PET-UNK-064639eb-6
0.653
PET-UNK-064639eb-3
0.653
VLA-UCB-05e51b3f-4
0.649
VLA-UCB-50c39ae8-1
0.649
DAR-DIA-5ff57136-18
0.633
VLA-UCB-05e51b3f-9
0.629
VLA-UCB-50c39ae8-6
0.629
JOH-UNI-ea72002d-6
0.624
VLA-UCB-05e51b3f-10
0.622
MAT-POS-090737b9-1
0.622
VLA-UCB-50c39ae8-7
0.622
JOH-UNI-ea72002d-7
0.620
DAR-DIA-5ff57136-11
0.620
DAR-DIA-5ff57136-10
0.614
VLA-UCB-34f3ed0c-1
0.614
VLA-UNK-5c5a631c-2
0.614
VLA-UNK-4b5c0188-1
0.610
VLA-UNK-5c5a631c-3
0.610
DAR-DIA-5ff57136-17
0.608
VLA-UCB-34f3ed0c-19
0.598
JOH-UNI-ea72002d-1
0.598
VLA-UCB-34f3ed0c-20
0.592
ALP-UNI-44c99a80-3
0.581
VLA-UNK-5c5a631c-1
0.579
ALP-UNI-44c99a80-2
0.575
VLA-UCB-50c39ae8-4
0.573
VLA-UCB-05e51b3f-7
0.573
DAR-DIA-5ff57136-9
0.570
DAR-DIA-5ff57136-19
0.570
MAT-POS-9db1e783-3
0.570
DAR-DIA-5ff57136-12
0.569
MAK-UNK-83e0a0b4-3
0.569
NIR-WEI-acbd6416-2
0.540
FRA-DIA-a1f3a927-1
0.540
VLA-UCB-1dbca3b4-15
0.525
MAT-POS-b3e365b9-1
0.525
MAT-POS-b3e365b9-2
0.525
MAT-POS-f7918075-1
0.525
MAK-UNK-3875bbc8-1
0.520
ALF-EVA-a24cc7ce-2
0.515
ALF-EVA-5b152d2f-4
0.510
DAR-DIA-6a508060-1
0.505
DAR-DIA-6a508060-2
0.505
NIR-THE-af15c15d-1
0.486
NIR-THE-2069301b-1
0.481
ADA-UCB-dc2b944c-10
0.476
MAT-POS-e69ad64a-2
0.472
ALF-EVA-5b152d2f-6
0.472
NIR-THE-47736cde-1
0.472
NIR-THE-47736cde-2
0.472
JOH-UNI-1b27fa5e-2
0.467
MAK-UNK-3875bbc8-3
0.465
ALP-POS-696356e4-1
0.462
ALP-POS-ce760d3f-7
0.462
EDG-MED-5d232de5-1
0.462
EDG-MED-5d232de5-2
0.462
JOH-UNI-21fd6073-3
0.459
ALF-EVA-a24cc7ce-6
0.457
JOH-UNI-ea72002d-3
0.455
BEN-DND-c852c98b-1
0.454
BEN-DND-c852c98b-7
0.454
ALF-EVA-5b152d2f-1
0.453
ALF-EVA-5b152d2f-2
0.453
JOH-UNI-f51e3bbc-4
0.450
BEN-DND-d1eb1f41-17
0.450
ADA-UCB-dc2b944c-9
0.449
JOH-UNI-f51e3bbc-3
0.449
MAK-UNK-8be7dca9-7
0.449
EDJ-MED-ba7e64f2-1
0.448
BEN-DND-4f474d93-2
0.448
BEN-DND-c852c98b-4
0.448
ALP-POS-ce760d3f-3
0.448
JOH-UNI-ea72002d-4
0.447
MAT-POS-8293a91a-3
0.444
MAT-POS-f9802937-7
0.444
LON-WEI-0a73fcb8-5
0.443
DAR-DIA-5ff57136-1
0.438
DAR-DIA-5ff57136-2
0.438
DAR-DIA-b4e9dd8d-6
0.435
DAR-DIA-b4e9dd8d-3
0.435
DAR-DIA-b4e9dd8d-1
0.435
BEN-DND-c852c98b-6
0.432
JOH-UNI-21fd6073-1
0.432
PET-UNK-ee8352fa-4
0.431
BEN-DND-c852c98b-3
0.431
BEN-DND-c852c98b-5
0.431
ALP-POS-82da25a3-2
0.431
ERI-UCB-8d4e5055-4
0.431
BEN-DND-a7517465-3
0.430
BEN-DND-c852c98b-2
0.429
PET-UNK-6314f867-1
0.427
MAT-POS-f7918075-2
0.427
MAT-POS-bbbbc21a-2
0.427
EDJ-MED-12c115cc-1
0.427
EDJ-MED-12c115cc-2
0.427