Molecular Properties | |
SMILES: | C[C@@H](O)c1ccc(C2(CNC(=O)C(=O)Nc3cccnc3)CCCC2)s1 |
MW: | 373.15 |
Fraction sp3: | 0.42 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 91.32 |
cLogP: | 2.76 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Oxalyl
CHR-SOS-f7373dd1-6
0.452
MAR-TRE-b77b7921-34
0.429
CHR-SOS-f7373dd1-4
0.427
CHR-SOS-f7373dd1-3
0.425
CHR-SOS-f7373dd1-5
0.425
MED-UNK-e6e8ef8a-6
0.400
CHR-SOS-f7373dd1-1
0.400
CHR-SOS-f7373dd1-2
0.398
MAR-TRE-7f7bb9f0-89
0.395
CHR-SOS-59746812-2
0.393
CHR-SOS-59746812-6
0.388
CHR-SOS-59746812-3
0.385
CHR-SOS-59746812-1
0.384
MAR-TRE-9c797165-26
0.382
CHR-SOS-59746812-4
0.380
MAK-UNK-ca11b4f7-3
0.380
CHR-SOS-59746812-5
0.379
MAR-TRE-7f7bb9f0-33
0.378
JOH-IMS-62aeb97d-5
0.375
MAR-TRE-7f7bb9f0-49
0.373
MAR-TRE-b77b7921-88
0.368
MED-UNK-e6e8ef8a-1
0.366
MAR-TRE-f6f5f473-52
0.363
MAR-TRE-7f7bb9f0-68
0.363
MAR-TRE-9c797165-24
0.362
MAR-TRE-4b834d9a-73
0.362
MAR-TRE-d0525fbf-97
0.361
MAR-TRE-04c86cea-81
0.360
CHR-SOS-e960e883-2
0.358
MAR-TRE-b77b7921-77
0.354
ADA-UNI-f8e79267-6
0.352
MAR-TRE-3e4e6814-56
0.350
PET-SGC-1fc12be1-1
0.349
CHR-SOS-70e4c98a-3
0.348
CHR-SOS-b301fc01-2
0.348
MAR-TRE-67513f76-81
0.347
MAR-TRE-7f7bb9f0-46
0.345
MAR-TRE-67513f76-73
0.345
MAR-TRE-b77b7921-91
0.344
CHR-SOS-70e4c98a-8
0.341
CHR-SOS-70e4c98a-1
0.341
MAK-UNK-ca11b4f7-1
0.338
MAR-TRE-67513f76-93
0.337
MED-UNK-e6e8ef8a-4
0.337
MAR-TRE-b77b7921-52
0.337
CHR-SOS-e960e883-3
0.337
CHR-SOS-e960e883-1
0.337
DAR-DIA-842b4336-12
0.333
CHR-SOS-70e4c98a-6
0.333
MAR-TRE-7f7bb9f0-8
0.333
MED-UNK-e6e8ef8a-7
0.333
MAR-TRE-74c6519b-17
0.333
PET-SGC-d0156db4-2
0.333
ALE-HEI-f28a35b5-5
0.333
MAR-TRE-7f7bb9f0-82
0.333
MAR-TRE-d0525fbf-64
0.333
MAR-TRE-74c6519b-91
0.333
MAR-TRE-b77b7921-97
0.333
CHR-SOS-b301fc01-6
0.330
CHR-SOS-b301fc01-3
0.330
WIL-UNI-1faa9b10-8
0.330
MAR-TRE-3e4e6814-62
0.330
DAR-DIA-842b4336-16
0.329
AUS-ARG-7cfdce8f-11
0.329
ALE-HEI-f28a35b5-14
0.329
MAR-TRE-2fd8122f-32
0.326
MAR-TRE-2fd8122f-28
0.326
SAD-SAT-689b7d5a-4
0.326
MAR-TRE-04c86cea-86
0.326
DAR-DIA-842b4336-9
0.326
DAR-DIA-842b4336-10
0.325
ALE-HEI-f28a35b5-8
0.325
SAN-PRS-52b81272-2
0.325
MAR-TRE-7f7bb9f0-38
0.323
MAR-TRE-9c797165-38
0.323
CHR-SOS-b301fc01-5
0.323
CHR-SOS-70e4c98a-5
0.323
MAR-TRE-9c797165-52
0.322
SAD-SAT-689b7d5a-9
0.322
DAR-DIA-842b4336-14
0.322
MAK-UNK-a7b37c5e-1
0.321
ALE-HEI-f28a35b5-9
0.321
AAR-POS-d2a4d1df-13
0.321
FRA-FAC-9ed5a63a-1
0.321
JOH-IMS-62aeb97d-2
0.321
CHR-SOS-54d5cf3e-8
0.320
CHR-SOS-b301fc01-4
0.320
MAR-TRE-3e4e6814-59
0.319
NAU-LAT-445f63e5-6
0.319
MAR-TRE-b77b7921-71
0.319
MAR-TRE-b77b7921-80
0.319
MAK-UNK-d1e89583-3
0.318
MED-UNK-e6e8ef8a-5
0.318
DAR-DIA-842b4336-13
0.318
DAR-DIA-842b4336-11
0.318
MAR-TRE-2fd8122f-27
0.317
CHR-SOS-b301fc01-1
0.316
CHR-SOS-54d5cf3e-7
0.316
MAR-TRE-2fd8122f-44
0.316
ADA-UNI-f8e79267-3
0.316