Molecular Properties | |
SMILES: | COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1 |
MW: | 386.17 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 78.25 |
cLogP: | 5.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
WIL-UNI-5578df48-5
0.597
WIL-UNI-5578df48-38
0.588
WIL-UNI-5578df48-19
0.537
WIL-UNI-5578df48-33
0.522
WIL-UNI-5578df48-6
0.412
WIL-UNI-5578df48-7
0.412
BEN-BAS-e0d85f98-1
0.388
WIL-UNI-5578df48-22
0.379
MAK-UNK-f0bfc2e0-1
0.366
WIL-UNI-5578df48-21
0.365
WIL-UNI-5578df48-2
0.346
LON-WEI-adc59df6-12
0.343
MAR-TRE-7f7bb9f0-16
0.340
KEI-TRE-d5e2018a-27
0.340
KEI-TRE-d5e2018a-92
0.340
WIL-UNI-5578df48-1
0.337
EMI-TUK-a58865cc-3
0.333
WIL-UNI-5578df48-35
0.330
RAL-MED-9a5eb9cb-2
0.330
LON-WEI-d1c9908a-7
0.330
DAR-DIA-fc970077-14
0.330
MAR-TRE-2fd8122f-50
0.323
WIL-UNI-5578df48-31
0.320
MAR-TRE-74c6519b-56
0.320
KEI-TRE-d5e2018a-88
0.320
RAL-MED-9a5eb9cb-14
0.320
MAR-TRE-d0525fbf-92
0.317
KEI-TRE-d5e2018a-95
0.317
MAR-TRE-d0525fbf-55
0.314
RIT-AID-af4ac3d4-1
0.312
MAR-TRE-7f7bb9f0-90
0.312
KEI-TRE-d5e2018a-34
0.310
KEI-TRE-d5e2018a-80
0.310
LON-WEI-adc59df6-24
0.310
EMI-TUK-a58865cc-2
0.309
BEN-BAS-3b12fa42-1
0.308
LON-WEI-adc59df6-15
0.306
EMI-TUK-a58865cc-1
0.306
SAD-SAT-689b7d5a-3
0.304
MAR-TRE-67513f76-55
0.303
LON-WEI-b8d98729-47
0.303
RAL-MED-9a5eb9cb-7
0.302
SAD-SAT-689b7d5a-8
0.302
WIL-UNI-5578df48-32
0.302
KEI-TRE-d5e2018a-67
0.301
LON-WEI-b8d98729-27
0.300
DAR-DIA-23aa0b97-5
0.300
WAR-XCH-eb7b662f-1
0.300
ANN-UNI-26382800-4
0.300
JOR-UNI-61e7b1d5-2
0.300
JAN-GHE-d851b096-3
0.299
WAR-XCH-eb7b662f-6
0.299
DAR-DIA-fc970077-9
0.299
KEI-TRE-d5e2018a-84
0.298
WIL-UNI-5578df48-4
0.298
MAR-TRE-3e4e6814-50
0.298
AGN-NEW-891393a6-1
0.298
MAR-TRE-6c5ef77a-25
0.298
SIM-SYN-a98e6a07-3
0.296
LON-WEI-adc59df6-45
0.296
MAR-TRE-7f7bb9f0-6
0.294
ASH-UNK-40b46b30-1
0.294
DAR-DIA-842b4336-6
0.293
RAL-MED-9a5eb9cb-6
0.293
MAR-TRE-b77b7921-85
0.293
KEI-TRE-d5e2018a-49
0.292
MAR-TRE-f5c2d31c-97
0.292
JOR-UNI-61e7b1d5-9
0.291
JOR-UNI-61e7b1d5-7
0.291
RAL-MED-9a5eb9cb-1
0.291
DAR-DIA-23aa0b97-4
0.290
KEI-TRE-d5e2018a-64
0.290
LON-WEI-d1c9908a-3
0.289
LON-WEI-adc59df6-46
0.288
BRU-LEF-973da26b-1
0.287
KEI-TRE-d5e2018a-87
0.287
WIL-UNI-5578df48-29
0.286
MAR-TRE-2fd8122f-64
0.286
LON-WEI-adc59df6-5
0.286
ANN-UNI-26382800-6
0.286
JOR-UNI-61e7b1d5-12
0.284
IAN-BAS-0ac8c25d-1
0.284
MAR-TRE-3e4e6814-6
0.284
BAR-COM-21d20d65-6
0.284
RAL-MED-9a5eb9cb-4
0.283
LON-WEI-adc59df6-82
0.283
JOR-UNI-61e7b1d5-14
0.282
JOR-UNI-61e7b1d5-28
0.282
WIL-UNI-5578df48-37
0.280
JOR-UNI-61e7b1d5-26
0.279
MAR-TRE-2fd8122f-97
0.278
LON-WEI-8f408cad-10
0.278
JOR-UNI-61e7b1d5-16
0.277
JOR-UNI-61e7b1d5-22
0.277
LON-WEI-b8d98729-12
0.277
LON-WEI-adc59df6-65
0.277
MAR-TRE-2fd8122f-57
0.277
MED-UNK-91aaf3ac-1
0.276
ANT-OPE-6e66bf84-2
0.276
JOR-UNI-61e7b1d5-18
0.275