Molecular Properties | |
SMILES: | COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1 |
MW: | 326.396 |
Fraction sp3: | 0.26 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 67.43 |
cLogP: | 2.555 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
CHA-MCP-85291e1d-1
0.625
CHA-MCP-85291e1d-6
0.603
CHA-MCP-85291e1d-7
0.481
MAR-TRE-6a44bbf2-76
0.447
MAR-TRE-fd17a9b8-63
0.393
WIL-LEE-23e8b574-3
0.388
MAR-TRE-f5c2d31c-97
0.386
EDJ-MED-e58735b6-1
0.373
JOH-MSK-ec639444-3
0.372
MAR-TRE-f5c2d31c-15
0.370
MAR-TRE-0fda4e82-59
0.370
RAL-MED-2de63afb-12
0.361
ANT-OPE-6e66bf84-2
0.359
RAL-MED-2de63afb-1
0.352
ANN-UNI-26382800-6
0.350
RAL-MED-2de63afb-6
0.349
RAL-THA-2d450e86-11
0.348
BEN-DND-1e24cf73-7
0.344
MAR-TRE-e86a56b5-43
0.343
CHA-MCP-85291e1d-5
0.341
MAR-TRE-b77b7921-65
0.340
ANT-DIA-b7f58f21-4
0.338
EDG-MED-0da5ad92-2
0.338
EDJ-MED-e58735b6-2
0.337
JIN-POS-6dc588a4-3
0.337
BAR-COM-4e090d3a-39
0.337
ANT-OPE-6e66bf84-1
0.337
MAR-TRE-b77b7921-60
0.333
BEN-DND-1e24cf73-6
0.330
ALP-POS-95b75b4d-8
0.329
EDG-MED-0da5ad92-13
0.329
SAM-UNK-2684b532-13
0.329
EDJ-MED-00c1612e-1
0.323
PET-UNK-8df914d1-1
0.323
JOH-MSK-35a8745a-1
0.321
ALE-ACE-2610ee4d-1
0.321
MAR-UCB-195bc32d-21
0.321
MIC-UNK-66895286-1
0.321
MAR-TRE-3e4e6814-72
0.320
EDJ-MED-6e43a462-1
0.319
MAT-POS-c20a539d-1
0.319
MIC-UNK-66895286-2
0.317
MAK-UNK-27459e11-10
0.316
MAR-TRE-74c6519b-87
0.315
BAR-COM-4e090d3a-11
0.315
SIM-DEM-5935bd74-4
0.313
JAN-GHE-5a013bed-9
0.312
EDJ-MED-c8e7a002-3
0.312
EDG-MED-0da5ad92-12
0.310
BAR-COM-4e090d3a-15
0.306
DAR-DIA-23aa0b97-4
0.306
MAR-TRE-74c6519b-88
0.306
MAT-POS-90fd5f68-4
0.305
MAT-POS-90fd5f68-22
0.305
EDJ-MED-c8e7a002-2
0.304
JIN-POS-6dc588a4-23
0.304
SAD-SAT-135344c3-10
0.304
ALP-POS-3b848b35-3
0.303
ANN-UNI-26382800-5
0.302
MAR-UCB-195bc32d-20
0.302
JIN-POS-6dc588a4-18
0.301
JOH-UNI-61f30276-4
0.301
JOH-UNI-abfda500-4
0.299
CHA-MCP-85291e1d-2
0.299
EDJ-MED-e58735b6-4
0.298
RAL-MED-2de63afb-11
0.298
ANN-UNI-98d2bf15-5
0.297
JIN-POS-6dc588a4-6
0.297
LON-WEI-adc59df6-12
0.295
EDJ-MED-c8e7a002-1
0.295
EDJ-MED-6e43a462-2
0.295
ALP-POS-95b75b4d-6
0.294
MIC-UNK-66895286-3
0.294
ANN-UNI-98d2bf15-2
0.292
EDJ-MED-49816e9b-1
0.291
JAN-GHE-83b26c96-13
0.291
TRY-UNI-714a760b-6
0.291
EDJ-MED-6e43a462-3
0.290
ERI-UCB-ce40166b-4
0.290
MAR-TRE-3e4e6814-8
0.290
JAN-GHE-5a013bed-8
0.289
PET-UNK-b38839dc-2
0.289
MAR-TRE-3e4e6814-79
0.289
ALP-POS-95b75b4d-1
0.287
MIC-UNK-50cce87d-4
0.287
RUB-POS-1325a9ea-9
0.287
ALP-POS-02c6a514-25
0.286
JOH-UNI-abfda500-7
0.286
MAT-POS-29385cc1-2
0.286
MAT-POS-bb423b95-1
0.286
BAR-COM-4e090d3a-35
0.284
MAT-POS-c20a539d-2
0.284
ANN-UNI-98d2bf15-3
0.284
JOH-UNI-abfda500-5
0.284
JOR-WAB-5f511e4e-1
0.283
ALP-POS-95b75b4d-4
0.283
PET-UNK-8df914d1-4
0.282
EDG-MED-0da5ad92-21
0.282
MAR-TRE-74c6519b-19
0.280
DAR-DIA-0cde14eb-2
0.280