Molecular Properties | |
SMILES: | CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1 |
MW: | 453.15 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 86.79 |
cLogP: | 2.57 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
beta-keto/anhydride
Ketone
JAG-UCB-ef2c0e8e-10
0.359
SAD-SAT-b55127ae-1
0.348
ABB-MCD-f549d731-1
0.339
TRY-UNI-9f475305-11
0.337
SAD-SAT-135344c3-7
0.330
LUI-IND-a1be81af-2
0.314
AAR-POS-fca48359-9
0.304
FAR-UNI-736b943a-7
0.304
BEN-DND-362d364a-1
0.297
JON-UIO-066ce08b-3
0.297
NAU-LAT-a5c7d7cb-6
0.294
MIC-UNK-66895286-2
0.292
ROB-UNI-daaf9793-4
0.291
MIC-UNK-8373f97b-3
0.291
MIC-UNK-66895286-4
0.290
MAR-TRE-f5c2d31c-11
0.289
SAM-UNK-2684b532-14
0.288
NAM-UNK-f7c77a48-3
0.287
EDJ-MED-c292668a-1
0.287
MIC-UNK-66895286-3
0.286
AAR-UNI-c25c2f1e-93
0.284
LON-WEI-120e5cf5-19
0.284
LON-WEI-b8d98729-4
0.284
JAN-GHE-1d98ec1c-7
0.284
EDJ-MED-49816e9b-1
0.283
BEN-DND-61647d40-11
0.282
BEN-DND-362d364a-2
0.281
BEN-DND-61647d40-19
0.280
BEN-DND-61647d40-15
0.279
KIM-UNI-7d12df64-3
0.278
AAR-UNI-c25c2f1e-46
0.278
SAD-SAT-135344c3-8
0.277
JAG-UCB-77729364-1
0.277
JOR-UNI-2fc98d0b-7
0.277
WAR-XCH-eb7b662f-7
0.277
DAR-DIA-23aa0b97-14
0.277
JAN-GHE-83b26c96-19
0.277
PET-UNK-8922bd3c-1
0.276
JAN-LUN-8953ce76-6
0.276
JAN-LUN-3e0f9c09-1
0.276
VLA-UCB-05e51b3f-3
0.276
JAG-UCB-ef2c0e8e-2
0.274
BEN-DND-61647d40-14
0.274
TRY-UNI-714a760b-12
0.273
JAG-UCB-cedd89ab-8
0.273
JAG-UCB-252a2f58-1
0.270
KIM-UNI-7d12df64-1
0.270
BEN-DND-362d364a-4
0.270
MAR-TRE-d0525fbf-84
0.270
BEN-DND-02317c5c-11
0.269
JIN-POS-6dc588a4-1
0.269
BEN-DND-61647d40-13
0.269
SAD-SAT-65574d3f-9
0.269
JAN-GHE-5a013bed-5
0.269
DAR-DIA-23aa0b97-13
0.268
VLA-UCB-05e51b3f-2
0.268
NAU-LAT-4ce8bf23-3
0.268
NAU-LAT-a5c7d7cb-3
0.268
MIC-UNK-66895286-5
0.267
MIC-UNK-10ba69b4-2
0.265
MIC-UNK-fc94cdb5-1
0.265
TRY-UNI-714a760b-9
0.265
PET-UNK-7f7e354d-6
0.264
JAG-UCB-cedd89ab-6
0.264
SAD-SAT-c989feaa-3
0.264
DAR-DIA-23aa0b97-12
0.264
BEN-DND-61647d40-16
0.264
BEN-DND-362d364a-3
0.264
MIC-UNK-10ba69b4-3
0.263
JAG-UCB-a3ef7265-15
0.263
MAT-POS-7174c657-3
0.262
BRU-UNI-248b30bc-26
0.261
MIC-UNK-10ba69b4-1
0.261
JUL-TUD-06b2044f-116
0.261
PET-UNK-158bee2a-2
0.260
MIC-UNK-13557a72-1
0.260
ALP-POS-8b8a49e1-6
0.260
RUB-POS-1325a9ea-16
0.260
JAN-GHE-1d98ec1c-9
0.260
KAD-UNI-877d7bed-8
0.259
JAN-GHE-d851b096-2
0.259
LON-WEI-120e5cf5-2
0.259
NAU-LAT-56d5284e-3
0.259
NAU-LAT-4ce8bf23-1
0.259
ALP-POS-8b8a49e1-7
0.258
MAK-UNK-7a704a63-3
0.258
MAK-UNK-c8c8f7e2-13
0.258
JOH-UNI-0e1753c1-4
0.257
HEI-REL-0c990a45-5
0.257
EDJ-MED-6e43a462-11
0.257
MAK-UNK-902cc841-4
0.256
DAN-MCD-02570321-1
0.256
EDG-MED-0da5ad92-2
0.255
MAK-UNK-c8c8f7e2-44
0.255
ALP-POS-8b8a49e1-8
0.255
MED-COV-4280ac29-11
0.255
JOH-UNI-c7afdb96-5
0.255
BEN-DND-61647d40-12
0.255
MAT-POS-bfb445d4-1
0.255
MAT-POS-3b92565d-14
0.255