Molecular Properties | |
SMILES: | O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1 |
MW: | 325.14 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 71.53 |
cLogP: | 1.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Oxalyl
LON-WEI-8f408cad-3
SAD-SAT-7d5528d9-2
0.432
SAD-SAT-7d5528d9-1
0.420
JOH-IMS-1436231f-6
0.394
AAR-POS-0daf6b7e-29
0.394
SAD-SAT-f0a2747f-4
0.389
SAD-SAT-7d5528d9-3
0.385
SAD-SAT-7d5528d9-31
0.374
SAD-SAT-7d5528d9-8
0.367
SAD-SAT-7d5528d9-16
0.364
MAK-UNK-987948f6-10
0.362
SAD-SAT-7d5528d9-14
0.355
MAK-UNK-987948f6-12
0.355
MAR-TRE-a9136c7b-11
0.354
WIL-UNI-5578df48-30
0.351
SAD-SAT-7d5528d9-19
0.345
MAR-TRE-66ac689e-31
0.337
FRA-BIO-8bf1eac9-4
0.337
JOH-ILL-da934517-1
0.330
MED-COV-4280ac29-1
0.327
MAR-TRE-799db12b-40
0.326
JOH-ILL-da934517-4
0.326
JOH-ILL-da934517-3
0.326
SAD-SAT-7d5528d9-6
0.323
SAD-SAT-24589cd1-6
0.320
SAD-SAT-7d5528d9-22
0.319
BAR-COM-4e090d3a-61
0.316
MAK-UNK-e4a48a85-8
0.312
SAD-SAT-7d5528d9-9
0.309
TAM-UNI-d1c3dd9f-12
0.309
MAR-TRE-f5c2d31c-63
0.308
MAR-TRE-799db12b-2
0.304
JOR-UNI-61e7b1d5-3
0.304
JOR-UNI-2fc98d0b-1
0.303
MAR-TRE-3e4e6814-16
0.303
MAR-TRE-f5c2d31c-39
0.298
JOR-UNI-61e7b1d5-16
0.298
JOR-UNI-2fc98d0b-6
0.297
MAK-UNK-849bee6c-4
0.296
SAD-SAT-135344c3-9
0.296
BAR-COM-4e090d3a-58
0.295
JOH-ILL-da934517-2
0.295
JAR-KUA-672ec752-7
0.295
MAK-UNK-849bee6c-3
0.294
BEN-DND-93268d01-10
0.294
SAD-SAT-7d5528d9-7
0.293
BAR-COM-4e090d3a-54
0.292
RAL-MED-2de63afb-4
0.290
MAR-TRE-799db12b-34
0.287
BAR-COM-4e090d3a-66
0.287
ERI-BAS-bd3ef700-1
0.282
KEI-TRE-d5e2018a-22
0.281
MAR-TRE-6a44bbf2-100
0.281
AHN-SAT-de2502ba-4
0.281
MAR-TRE-c317dd82-23
0.280
MAR-TRE-c317dd82-81
0.280
MAR-TRE-2fd8122f-35
0.279
MAR-TRE-2fd8122f-31
0.278
SAD-SAT-7d5528d9-35
0.277
ALP-POS-a3de0cb1-11
0.277
MAK-UNK-10799360-32
0.277
JOR-UNI-61e7b1d5-17
0.277
JOR-UNI-61e7b1d5-4
0.275
RAL-MED-2de63afb-13
0.274
AGN-NEW-fad6815c-2
0.273
AGN-NEW-817c14da-1
0.273
AGN-NEW-c197b967-2
0.273
JUL-TUD-06b2044f-153
0.270
KEI-TRE-d5e2018a-36
0.268
LUI-IND-a1be81af-2
0.268
JOR-UNI-61e7b1d5-10
0.268
PAT-UNK-b2d83456-2
0.267
JAN-GHE-1d98ec1c-8
0.267
MAK-UNK-10799360-19
0.267
MAR-TRE-f5c2d31c-20
0.267
JOR-UNI-2fc98d0b-9
0.266
MAR-TRE-2fd8122f-15
0.265
MAR-TRE-799db12b-14
0.265
MAR-TRE-799db12b-97
0.265
MAR-TRE-9d18ae8c-34
0.265
AAR-POS-d2a4d1df-35
0.265
MED-COV-4280ac29-15
0.265
HYO-UNK-49a60884-1
0.265
JOH-UNI-0e1753c1-2
0.265
JOH-UNI-0e1753c1-3
0.265
MAR-TRE-c317dd82-27
0.265
BEN-DND-61647d40-20
0.264
MAR-LAB-ca4662a6-5
0.264
WIL-LEE-23e8b574-8
0.264
MAR-TRE-799db12b-24
0.263
DRR-IMP-38dce17f-6
0.263
AAR-POS-d2a4d1df-24
0.262
JOH-UNI-0e1753c1-1
0.261
ALP-POS-95b75b4d-10
0.260
BAR-COM-21d20d65-4
0.260
SAD-SAT-135344c3-7
0.260
MAR-TRE-2fd8122f-88
0.260
MAR-TRE-799db12b-76
0.260
MAR-TRE-9d18ae8c-16
0.260
MAR-TRE-74c6519b-31
0.259
JOH-UNI-23d9e1b1-1
0.259