Molecular Properties | |
SMILES: | O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1 |
MW: | 289.11 |
Fraction sp3: | 0.21 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 104.46 |
cLogP: | 0.85 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Long aliphatic chain
Oxalyl
MAR-TRE-7f7bb9f0-89
0.687
MAR-TRE-3e4e6814-56
0.422
MAR-TRE-b77b7921-34
0.414
MAK-UNK-ca11b4f7-3
0.400
MAR-TRE-b77b7921-88
0.398
MAR-TRE-7f7bb9f0-33
0.393
MAR-TRE-4b834d9a-73
0.391
MAR-TRE-d0525fbf-97
0.389
MAR-TRE-04c86cea-76
0.382
MAK-UNK-ca11b4f7-1
0.373
MAR-TRE-67513f76-81
0.364
ALE-HEI-f28a35b5-15
0.361
JOH-IMS-62aeb97d-4
0.360
SAN-PRS-52b81272-3
0.356
JOH-IMS-62aeb97d-5
0.353
JOH-IMS-62aeb97d-3
0.351
ALE-HEI-f28a35b5-16
0.342
AUS-ARG-7cfdce8f-11
0.342
WIL-UNI-1faa9b10-8
0.341
MAK-UNK-ca11b4f7-2
0.338
MAR-TRE-7f7bb9f0-49
0.338
ADA-UNI-f8e79267-5
0.337
MAR-TRE-9c797165-57
0.337
JOH-IMS-62aeb97d-2
0.333
MAR-TRE-67513f76-93
0.333
MAR-TRE-2fd8122f-90
0.333
MAR-TRE-2fd8122f-60
0.329
MED-UNK-e6e8ef8a-7
0.329
DAR-DIA-842b4336-8
0.329
MAK-UNK-d1e89583-1
0.329
MAR-TRE-2fd8122f-27
0.329
MAR-TRE-67513f76-92
0.326
MAK-UNK-d1e89583-9
0.325
MAR-TRE-67513f76-73
0.325
MAR-TRE-3e4e6814-93
0.325
SAD-SAT-2fd372d1-7
0.325
ALE-HEI-f28a35b5-14
0.324
MAR-TRE-9c797165-8
0.322
SAD-SAT-689b7d5a-6
0.322
MAK-UNK-d1e89583-8
0.321
DAR-DIA-842b4336-9
0.321
SAN-PRS-52b81272-2
0.320
AAR-POS-d2a4d1df-11
0.319
THO-SYG-f9b2970d-2
0.319
ADA-UNI-f8e79267-2
0.318
MAR-TRE-3e4e6814-34
0.318
KEI-TRE-d5e2018a-32
0.318
MAR-TRE-67513f76-87
0.318
WIL-UNI-5578df48-14
0.318
MAR-TRE-9c797165-80
0.317
JOH-IMS-62aeb97d-1
0.316
MAK-UNK-d1e89583-2
0.316
MAK-UNK-a7b37c5e-1
0.316
WAR-XCH-eb7b662f-3
0.316
SAD-SAT-24589cd1-4
0.316
MAR-TRE-7f7bb9f0-82
0.315
MAR-TRE-7f7bb9f0-68
0.315
MAR-TRE-9c797165-48
0.315
MAR-TRE-d0525fbf-64
0.315
MAR-TRE-3e4e6814-59
0.315
MAR-TRE-b77b7921-80
0.315
ADA-UNI-f8e79267-4
0.314
AGN-NEW-891393a6-2
0.313
ANT-DIA-3c79be55-4
0.313
MAR-TRE-2fd8122f-78
0.313
FRA-FAC-9ed5a63a-4
0.313
DAR-DIA-842b4336-11
0.312
DAR-DIA-842b4336-13
0.312
DAR-DIA-842b4336-7
0.312
DAR-DIA-842b4336-12
0.312
EDG-MED-0da5ad92-2
0.312
MED-UNK-e6e8ef8a-1
0.312
DAR-DIA-842b4336-2
0.312
MAK-UNK-a7b37c5e-4
0.312
ADA-UNI-f8e79267-11
0.311
MAR-TRE-2fd8122f-37
0.310
MAR-TRE-b77b7921-91
0.310
LON-WEI-120e5cf5-11
0.310
DAR-DIA-842b4336-15
0.310
MAR-TRE-74c6519b-47
0.310
MAR-TRE-7f7bb9f0-50
0.309
DAR-DIA-842b4336-16
0.309
MED-UNK-e6e8ef8a-3
0.309
MAR-TRE-9c797165-46
0.309
KEI-TRE-d5e2018a-67
0.309
JOH-UNK-14e6adc5-2
0.308
ANN-UNI-26382800-3
0.308
MAR-TRE-7f7bb9f0-81
0.308
MAK-UNK-a7b37c5e-5
0.308
MAK-UNK-5d2caa6f-1
0.307
WIL-UNI-5578df48-2
0.307
AGN-NEW-891393a6-1
0.306
MAR-TRE-2fd8122f-69
0.306
SAD-SAT-689b7d5a-4
0.306
MAR-TRE-7f7bb9f0-90
0.306
KEI-TRE-d5e2018a-9
0.305
KEI-TRE-d5e2018a-13
0.305
SAD-SAT-135344c3-1
0.305
CHR-SOS-f7373dd1-5
0.305
MAR-TRE-7f7bb9f0-74
0.305