Molecular Properties | |
SMILES: | C=CC(=O)COc1cccc(NC(=O)Nc2cnccc2CC2CCNC(=O)N2)c1 |
MW: | 409.446 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 121.45 |
cLogP: | 2.4735 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
Filter44_michael_acceptor2
Ketone
HAR-NEW-ca1d46ce-2
0.667
DAR-DIA-03336633-4
0.333
DAR-DIA-03336633-3
0.331
WIL-UNI-5578df48-11
0.320
RAL-MED-2de63afb-9
0.317
RAL-MED-2de63afb-1
0.312
DAR-DIA-0cde14eb-5
0.306
DAR-DIA-03336633-1
0.305
HAN-NEW-5f56c3bc-3
0.305
DAR-DIA-0cde14eb-6
0.303
DAR-DIA-0cde14eb-7
0.303
TRY-UNI-714a760b-24
0.302
MAK-UNK-30aad1f1-4
0.302
JAG-UCB-cedd89ab-8
0.301
TRY-UNI-714a760b-12
0.301
DAR-DIA-0cde14eb-9
0.297
DAR-DIA-0cde14eb-8
0.291
BAR-COM-4e090d3a-53
0.289
BAR-COM-4e090d3a-39
0.288
RAL-MED-2de63afb-4
0.288
RAL-MED-2de63afb-16
0.286
RAL-MED-2de63afb-15
0.286
BAR-COM-21d20d65-5
0.283
WIL-UNI-5578df48-29
0.282
ALE-HEI-f28a35b5-1
0.280
TRY-UNI-714a760b-4
0.280
LON-WEI-adc59df6-38
0.279
RAL-MED-2de63afb-11
0.279
ANT-OPE-6e66bf84-1
0.278
DAR-DIA-03336633-11
0.277
WIL-UNI-5578df48-25
0.276
WIL-UNI-5578df48-27
0.276
RAL-MED-2de63afb-13
0.274
ANT-OPE-6e66bf84-2
0.274
RAL-MED-2de63afb-10
0.271
WIL-UNI-5578df48-26
0.270
BAR-COM-4e090d3a-54
0.270
BAR-COM-21d20d65-3
0.270
WIL-UNI-5578df48-13
0.270
RAL-THA-901e9a10-1
0.269
ERI-UCB-ce40166b-1
0.268
SEA-TRI-2dd971ce-1
0.268
SAD-SAT-689b7d5a-5
0.268
BAR-COM-21d20d65-2
0.267
MAK-UNK-129dcd6f-18
0.267
SAM-UNK-2684b532-8
0.267
DAR-DIA-0cde14eb-69
0.265
SAD-SAT-cefd50cc-1
0.264
MAK-UNK-129dcd6f-9
0.263
ALP-POS-95b75b4d-10
0.263
BRU-LEF-c49414a7-1
0.263
RAL-THA-901e9a10-7
0.263
CHA-KIN-ceadbd93-3
0.262
RAL-MED-2de63afb-6
0.261
DAR-DIA-0cde14eb-68
0.261
WIL-UNI-5578df48-30
0.261
ERI-UCB-ce40166b-2
0.260
LON-WEI-adc59df6-12
0.260
BAR-COM-21d20d65-6
0.259
MAK-UNK-129dcd6f-4
0.259
YUN-WES-58b0dbae-10
0.259
YUN-WES-64c64eb2-3
0.259
TRY-UNI-2eddb1ff-6
0.258
RAL-THA-901e9a10-4
0.258
RAL-THA-901e9a10-3
0.258
MAK-UNK-f2409524-34
0.258
WAR-XCH-eb7b662f-1
0.257
ANN-UNI-26382800-4
0.257
JOR-UNI-61e7b1d5-2
0.257
DAR-DIA-23aa0b97-5
0.257
CHR-SOS-363cfb78-2
0.257
SAD-SAT-24589cd1-8
0.257
MAK-UNK-129dcd6f-15
0.257
TRY-UNI-69298daf-5
0.256
WAR-XCH-eb7b662f-6
0.255
JOR-UNI-2fc98d0b-7
0.255
DAR-DIA-23aa0b97-14
0.255
JAN-GHE-83b26c96-19
0.255
WAR-XCH-eb7b662f-7
0.255
WIL-UNI-5578df48-10
0.255
MAK-UNK-129dcd6f-8
0.254
JOR-UNI-61e7b1d5-1
0.254
MAK-UNK-f2409524-26
0.254
BAR-COM-21d20d65-1
0.254
TRY-UNI-bbd40bb4-6
0.254
RAL-THA-901e9a10-2
0.254
MAK-UNK-f2409524-31
0.254
TRY-UNI-bbd40bb4-5
0.254
BAR-COM-21d20d65-4
0.252
BAR-COM-21d20d65-8
0.252
WIL-UNI-5578df48-24
0.252
THO-SYG-cc9e9a11-6
0.252
BAR-COM-21d20d65-9
0.252
MAK-UNK-129dcd6f-2
0.252
SAD-SAT-135344c3-7
0.252
MAK-UNK-f203cb68-4
0.252
MAK-UNK-f2409524-28
0.252
TRY-UNI-69298daf-6
0.252
BAR-COM-5694a99d-5
0.250
BAR-COM-5694a99d-1
0.250