Molecular Properties | |
SMILES: | COc1cc(NC(=O)Nc2cccnc2)c(C(=O)N2C(C)CCCC2C)cc1OC |
MW: | 412.21 |
Fraction sp3: | 0.41 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 92.79 |
cLogP: | 4.15 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALE-HEI-f28a35b5-9
SAD-SAT-689b7d5a-8
0.409
MAK-UNK-d1e89583-4
0.395
STE-LAU-aafa5dff-1
0.391
DAR-DIA-842b4336-2
0.388
AAR-POS-d2a4d1df-11
0.382
ALE-HEI-f28a35b5-8
0.378
BAR-COM-5694a99d-2
0.376
WIL-UNI-5578df48-25
0.375
MAK-UNK-d1e89583-2
0.373
SAD-SAT-cefd50cc-1
0.372
SAD-SAT-689b7d5a-5
0.370
WIL-UNI-5578df48-22
0.368
SAD-SAT-689b7d5a-3
0.368
IAN-BAS-df1706d7-1
0.367
DAR-DIA-842b4336-3
0.366
WAR-XCH-eb7b662f-6
0.366
MAK-UNK-129dcd6f-5
0.366
BAR-COM-5694a99d-3
0.362
JIA-UNI-12b1f9ae-1
0.360
WAR-XCH-eb7b662f-3
0.358
BAR-COM-5694a99d-1
0.358
WIL-UNI-5578df48-17
0.355
MAK-UNK-129dcd6f-4
0.354
DAR-DIA-23aa0b97-15
0.354
WIL-UNI-5578df48-30
0.354
CHR-SOS-363cfb78-1
0.353
WIL-UNI-5578df48-21
0.353
JOR-UNI-61e7b1d5-1
0.351
DAR-DIA-23aa0b97-14
0.349
JAN-GHE-83b26c96-19
0.349
JOR-UNI-2fc98d0b-7
0.349
WAR-XCH-eb7b662f-7
0.349
WAR-XCH-eb7b662f-5
0.349
TAM-UNI-c140e31a-19
0.348
MAR-TRE-2fd8122f-35
0.346
DAR-DIA-842b4336-1
0.346
MAK-UNK-d1e89583-7
0.345
MAR-TRE-3e4e6814-50
0.344
MAK-UNK-30aad1f1-14
0.344
WAR-XCH-6eb0722e-4
0.343
JOH-IMS-62aeb97d-1
0.341
ALE-HEI-f28a35b5-4
0.341
WIL-UNI-5578df48-19
0.341
WIL-UNI-5578df48-23
0.340
KEI-TRE-d5e2018a-80
0.340
MAR-TRE-3e4e6814-6
0.340
MAR-TRE-9c797165-95
0.340
FRA-FAC-9ed5a63a-3
0.337
WAR-XCH-eb7b662f-4
0.337
DAR-DIA-842b4336-7
0.337
DAR-DIA-842b4336-8
0.337
MED-UNK-e6e8ef8a-1
0.337
FRA-FAC-9ed5a63a-4
0.337
TRY-UNI-bbd40bb4-4
0.337
BAR-COM-5694a99d-4
0.337
CHR-SOS-363cfb78-3
0.337
MAK-UNK-009ebe36-2
0.337
SAD-SAT-f25ee457-7
0.337
BAR-COM-21d20d65-1
0.333
LON-WEI-5e7d1b3e-22
0.333
LON-WEI-4d77710c-22
0.333
ALE-MCD-4ac17b19-1
0.333
KEI-TRE-d5e2018a-49
0.333
MAR-TRE-67513f76-81
0.333
WAR-XCH-eb7b662f-1
0.333
WAR-XCH-6eb0722e-2
0.333
JOR-UNI-61e7b1d5-2
0.333
ANN-UNI-26382800-4
0.333
DAR-DIA-23aa0b97-5
0.333
DAR-DIA-842b4336-4
0.333
ANN-UNI-26382800-3
0.333
JOH-UNK-14e6adc5-2
0.333
WAR-XCH-6eb0722e-5
0.333
MAR-TRE-2fd8122f-100
0.333
MAK-UNK-129dcd6f-2
0.333
MAK-UNK-129dcd6f-9
0.333
HUB-UNK-9845d277-4
0.330
BAR-COM-21d20d65-5
0.330
BAR-COM-5694a99d-5
0.330
WIL-UNI-5578df48-26
0.330
MAK-UNK-129dcd6f-3
0.330
AGN-NEW-891393a6-1
0.330
MAK-UNK-ca11b4f7-3
0.329
MAR-TRE-2fd8122f-74
0.327
WIL-UNI-5578df48-29
0.327
DOU-UNK-b5326f8f-19
0.327
WAR-XCH-6eb0722e-1
0.327
HUB-UNK-9845d277-14
0.327
MAK-UNK-30aad1f1-8
0.327
HUB-UNK-9845d277-3
0.326
WIL-UNI-5578df48-20
0.326
MAK-UNK-129dcd6f-12
0.326
MED-UNK-e6e8ef8a-4
0.326
SAD-SAT-689b7d5a-9
0.326
DAR-DIA-842b4336-6
0.326
MAR-TRE-2fd8122f-55
0.324
WAR-XCH-6eb0722e-6
0.324
BAR-COM-21d20d65-2
0.323
CAS-DEP-e179b1f5-1
0.323
WAR-XCH-eb7b662f-2
0.322