Molecular Properties | |
SMILES: | CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1 |
MW: | 419.482 |
Fraction sp3: | 0.55 |
HBA: | 7 |
HBD: | 4 |
Rotatable Bonds: | 10 |
TPSA: | 152.51 |
cLogP: | 0.0181000000000013 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Oxalyl
MAK-UNK-f2409524-32
0.476
MAK-UNK-f2409524-31
0.441
MAK-UNK-f2409524-21
0.427
MAK-UNK-f2409524-33
0.423
PET-SGC-c429dc17-1
0.423
CES-WAB-18e74d70-1
0.423
MAK-UNK-f2409524-2
0.416
MAK-UNK-f2409524-27
0.410
MAK-UNK-f2409524-28
0.410
MAK-UNK-f2409524-15
0.402
MAK-UNK-f2409524-20
0.388
MAK-UNK-f2409524-34
0.384
MAK-UNK-f2409524-26
0.365
MAK-UNK-f2409524-1
0.365
MAK-UNK-f2409524-36
0.364
MAK-UNK-f2409524-23
0.355
MAK-UNK-f2409524-35
0.352
MAK-UNK-f2409524-18
0.349
MAK-UNK-f2409524-19
0.346
CHA-KIN-ceadbd93-3
0.344
MAK-UNK-f2409524-24
0.336
DAR-DIA-03336633-5
0.336
CHA-KIN-ceadbd93-2
0.333
DAR-DIA-03336633-7
0.330
TRY-UNI-714a760b-11
0.330
ALE-HEI-f28a35b5-7
0.330
DAR-DIA-03336633-6
0.328
DAR-DIA-03336633-3
0.325
MAK-UNK-f2409524-16
0.322
DAR-DIA-03336633-1
0.321
HAN-NEW-5f56c3bc-3
0.321
DAR-DIA-03336633-4
0.317
TRY-UNI-714a760b-16
0.306
MAK-UNK-f2409524-25
0.305
MAK-UNK-7264f48c-2
0.303
DAR-DIA-03336633-2
0.301
MAK-UNK-f2409524-29
0.298
MAK-UNK-f203cb68-2
0.294
LON-WEI-af038623-1
0.294
MAK-UNK-f2409524-17
0.291
CHA-KIN-ceadbd93-5
0.291
SAD-SAT-7d5528d9-2
0.288
CHA-KIN-ceadbd93-1
0.287
ALE-HEI-f28a35b5-6
0.286
EDG-MED-0da5ad92-4
0.286
TRY-UNI-714a760b-10
0.286
CHA-KIN-ceadbd93-6
0.284
SAD-SAT-24589cd1-8
0.283
CHA-KIN-ceadbd93-4
0.282
MAK-UNK-f2409524-22
0.282
ALE-HEI-f28a35b5-8
0.281
MAK-UNK-f203cb68-1
0.278
MAT-POS-53907a1c-2
0.276
BEN-DND-6de5dfa0-14
0.276
MAT-POS-590ac91e-7
0.276
JOH-IMS-d6628593-3
0.271
MAR-TRE-fd17a9b8-96
0.270
TRY-UNI-714a760b-7
0.270
CHO-MSK-6e55470f-2
0.269
CHO-MSK-6e55470f-7
0.269
SIM-SYN-a98e6a07-4
0.267
BAR-COM-0f94fc3d-49
0.266
NAM-UNK-f7c77a48-2
0.265
MAT-POS-136e7878-2
0.264
DOU-UNK-b5326f8f-3
0.264
BAR-COM-4e090d3a-20
0.264
NAT-WAB-78d8bb1c-2
0.263
RAL-THA-6b94ceba-3
0.263
MED-UNK-e6e8ef8a-1
0.263
ANU-UNK-2781581f-2
0.261
MAR-TRE-f6f5f473-76
0.261
CHA-KIN-6d173bb5-2
0.260
JOH-IMS-d6628593-1
0.260
PED-UNI-292b67d6-1
0.259
ALP-POS-95b75b4d-4
0.259
MAT-POS-044491d2-1
0.259
MAT-POS-ea426761-47
0.259
MAK-UNK-f2409524-37
0.258
MAT-POS-f42f3716-3
0.258
MAR-TRE-74c6519b-57
0.257
CHO-MSK-6e55470f-8
0.256
MAR-TRE-74c6519b-48
0.254
SAD-SAT-7d5528d9-50
0.254
MAK-UNK-f203cb68-4
0.254
MAT-POS-136e7878-1
0.254
CHA-KIN-6d173bb5-1
0.254
CHO-MSK-6e55470f-18
0.254
AAR-POS-d2a4d1df-3
0.253
MAK-UNK-6435e6c2-8
0.253
NAU-LAT-3f5f3993-2
0.252
EDJ-MED-3c65e9ce-4
0.252
MAK-UNK-f2409524-14
0.252
CHA-KIN-f512e507-3
0.252
LON-WEI-adc59df6-8
0.252
SAD-SAT-24589cd1-6
0.252
CHR-SOS-e960e883-4
0.252
JAN-GHE-76def03c-3
0.252
MIC-UNK-ea979c74-4
0.252
HUB-UNK-9845d277-8
0.252
EDJ-MED-e58735b6-4
0.250