Molecular Properties | |
SMILES: | COc1ccccc1OCCNC(=O)c1c(C#N)c(=O)[nH]c2ccccc12 |
MW: | 363.12 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 104.21 |
cLogP: | 2.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
MAT-POS-916a2c5a-2
0.534
MAT-POS-8fd29122-1
0.459
BEN-DND-7e92b6ca-1
0.442
EDJ-MED-6af13d92-3
0.432
MAT-POS-590ac91e-42
0.429
MAT-POS-590ac91e-32
0.418
EDJ-MED-6af13d92-1
0.418
EDJ-MED-6af13d92-2
0.418
MAT-POS-91829f0d-1
0.415
DAR-DIA-8e329c92-3
0.415
MAR-UCB-f313ec4d-2
0.415
MAT-POS-35d3f55a-2
0.412
JOH-UNI-abfda500-3
0.411
DAR-DIA-8e329c92-2
0.411
PET-UNK-752bebd6-1
0.407
MAR-UCB-f313ec4d-1
0.406
DAR-DIA-8e329c92-1
0.406
ALP-POS-05819dc4-1
0.396
BEN-DND-7e92b6ca-2
0.392
MAT-POS-35d3f55a-1
0.388
ALP-POS-3fc1724e-1
0.369
DAR-DIA-8e329c92-6
0.363
EDJ-MED-bbe8e3da-2
0.355
EDJ-MED-bbe8e3da-4
0.355
DAR-DIA-8e329c92-4
0.346
ALP-POS-fc6c627f-3
0.345
BEN-DND-7e92b6ca-5
0.333
DAR-DIA-8e329c92-5
0.333
MAT-UCB-70f7c0f7-1
0.327
EDJ-MED-bbe8e3da-1
0.325
MAR-UCB-f313ec4d-3
0.323
DAR-DIA-8e329c92-7
0.321
MAR-UCB-f313ec4d-4
0.320
ADA-UCB-6c2cb422-8
0.319
MAT-POS-590ac91e-44
0.318
EDJ-MED-edeb0d3a-2
0.318
MAT-POS-3b536971-1
0.318
MAT-UCB-70f7c0f7-4
0.317
ADA-UCB-b1b30a00-2
0.315
EDJ-MED-bbe8e3da-3
0.315
MAT-UCB-70f7c0f7-2
0.313
MAT-POS-590ac91e-43
0.308
DAR-DIA-8e329c92-8
0.308
MAT-POS-590ac91e-45
0.306
MAR-TRE-0fda4e82-3
0.305
DAR-DIA-9e4459de-23
0.303
BEN-DND-b89db3f2-5
0.303
EDJ-MED-edeb0d3a-1
0.303
MAT-UCB-70f7c0f7-3
0.303
DAR-DIA-9e4459de-19
0.302
DAR-DIA-9e4459de-18
0.301
DAR-DIA-9e4459de-22
0.301
MAT-POS-590ac91e-37
0.299
MAR-TRE-a3327163-3
0.299
MAT-POS-54c4bf04-2
0.296
VLA-UNK-eaa804fd-3
0.296
NAU-LAT-a5c7d7cb-7
0.295
VLA-UNK-eaa804fd-1
0.295
MAT-POS-590ac91e-41
0.294
BEN-DND-b89db3f2-4
0.293
ERI-UCB-ce40166b-15
0.289
DAR-DIA-9e4459de-24
0.289
MAR-TRE-66ac689e-91
0.284
DAR-DIA-9e4459de-21
0.284
MAT-POS-3b92565d-4
0.283
MAT-POS-e1b5ac6b-2
0.283
DAR-DIA-9e4459de-20
0.283
MAT-POS-590ac91e-40
0.282
DAR-DIA-9e4459de-17
0.280
ERI-UCB-ce40166b-13
0.278
ERI-UCB-ce40166b-14
0.276
ERI-UCB-ce40166b-16
0.276
ERI-UCB-a0b0dbcb-9
0.274
STE-DES-3b1afdbd-1
0.271
VLA-UNK-eaa804fd-4
0.269
DAR-DIA-8e329c92-10
0.269
KEI-TRE-fa9ada3e-3
0.268
ERI-UCB-ce40166b-18
0.267
ADA-UCB-b1b30a00-1
0.266
ERI-UCB-ce40166b-17
0.263
ALP-POS-3fc1724e-2
0.263
VLA-UNK-eaa804fd-2
0.259
ERI-UCB-a0b0dbcb-6
0.259
ERI-UCB-ce40166b-19
0.258
BEN-DND-7e92b6ca-4
0.257
ERI-UCB-ce40166b-20
0.256
LON-WEI-1908424e-9
0.252
MAR-TRE-4f39ef4a-9
0.252
UNK-UNK-2ede4078-28
0.252
ERI-UCB-a0b0dbcb-5
0.250
BEN-DND-7e92b6ca-13
0.250
ERI-UCB-a0b0dbcb-8
0.250
ADA-UCB-6c2cb422-10
0.248
ADA-UCB-6c2cb422-11
0.248
MAT-POS-590ac91e-39
0.248
VLA-UNK-eaa804fd-5
0.248
MAR-TRE-0fda4e82-88
0.247
MAR-TRE-fd17a9b8-10
0.245
BEN-DND-7e92b6ca-3
0.245
MAR-TRE-92684b97-53
0.245