Molecular Properties | |
SMILES: | CC(=O)NCCc1coc2c(CC(=O)Nc3cccnc3)c(CC3CCC(=O)CC3)ccc12 |
MW: | 447.22 |
Fraction sp3: | 0.38 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 101.3 |
cLogP: | 3.99 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
Ketone
CHA-MCP-85291e1d-1
0.424
DUN-NEW-f8ce3686-8
0.366
MAK-UNK-c749d764-13
0.353
ASH-UNK-40b46b30-7
0.348
TAM-UNI-c140e31a-3
0.347
FRA-FAC-9ed5a63a-2
0.347
MED-UNK-e6e8ef8a-2
0.347
MED-UNK-e6e8ef8a-3
0.347
MAR-TRE-04c86cea-41
0.342
FRA-FAC-9ed5a63a-1
0.340
MAK-UNK-a7b37c5e-1
0.340
ALE-HEI-f28a35b5-9
0.340
MAK-UNK-c749d764-17
0.340
AAR-POS-d2a4d1df-13
0.340
MAR-TRE-f6f5f473-95
0.339
DAR-DIA-842b4336-11
0.337
DAR-DIA-842b4336-12
0.337
MAK-UNK-a7b37c5e-2
0.333
DAR-DIA-842b4336-16
0.333
DUN-NEW-f8ce3686-9
0.333
MAK-UNK-c749d764-23
0.333
MAK-UNK-d1e89583-8
0.330
MAK-UNK-c749d764-27
0.330
MAK-UNK-c749d764-14
0.327
MAR-TRE-7f7bb9f0-82
0.324
MAR-TRE-2fd8122f-72
0.324
MAR-TRE-b77b7921-97
0.324
MAR-TRE-74c6519b-91
0.324
EDG-MED-0da5ad92-2
0.323
MED-UNK-e6e8ef8a-5
0.323
ALE-HEI-f28a35b5-5
0.323
MAR-TRE-2fd8122f-27
0.323
MAR-TRE-b77b7921-39
0.322
MAR-TRE-2fd8122f-37
0.321
MAR-TRE-2fd8122f-26
0.319
CHA-MCP-85291e1d-2
0.317
MAR-TRE-7f7bb9f0-49
0.317
DAR-DIA-842b4336-10
0.316
SAN-PRS-52b81272-2
0.316
MAR-TRE-04c86cea-64
0.316
THO-SYG-f9b2970d-2
0.315
MAR-TRE-2fd8122f-39
0.315
MAR-TRE-7f7bb9f0-97
0.315
CHA-MCP-85291e1d-5
0.314
MED-UNK-e6e8ef8a-4
0.314
DAR-DIA-23aa0b97-16
0.313
SAD-SAT-24589cd1-4
0.312
MAR-TRE-67513f76-22
0.312
MAR-TRE-9c797165-48
0.312
MAK-UNK-ca11b4f7-1
0.311
JOH-IMS-62aeb97d-5
0.311
MAR-TRE-7f7bb9f0-76
0.310
DAR-DIA-842b4336-13
0.310
MAK-UNK-a7b37c5e-4
0.309
MAR-TRE-3e4e6814-62
0.308
MAR-TRE-74c6519b-54
0.308
LON-WEI-120e5cf5-11
0.308
KAL-WAB-eb347ebe-1
0.308
MAK-UNK-b2c98f02-9
0.308
ANN-UNI-26382800-5
0.308
KEI-TRE-d5e2018a-26
0.307
MAR-TRE-3e4e6814-54
0.307
MAR-TRE-b77b7921-77
0.307
MAR-TRE-9c797165-57
0.306
MAK-UNK-a7b37c5e-5
0.306
THO-SYG-f9b2970d-5
0.306
ADA-UNI-f8e79267-5
0.305
MAR-TRE-9c797165-38
0.304
MAR-TRE-3e4e6814-47
0.304
MAR-TRE-67513f76-81
0.303
THO-SYG-f9b2970d-6
0.303
MAR-TRE-67513f76-87
0.302
MAD-FNM-74857450-1
0.302
MAR-TRE-d0525fbf-75
0.302
DAR-DIA-842b4336-14
0.301
SAD-SAT-689b7d5a-9
0.301
MAR-TRE-67513f76-93
0.301
SAD-SAT-cefd50cc-6
0.301
SER-UNI-985a0e14-1
0.301
MAR-TRE-3e4e6814-59
0.300
MAR-TRE-74c6519b-17
0.300
DUN-NEW-f8ce3686-4
0.300
TAM-UNI-c140e31a-14
0.299
NAU-LAT-64f4b287-10
0.299
MAR-TRE-67513f76-13
0.299
MAR-TRE-74c6519b-55
0.299
THO-SYG-f9b2970d-1
0.298
FRA-FAC-9ed5a63a-4
0.298
MAR-TRE-7f7bb9f0-28
0.298
KEI-TRE-d5e2018a-77
0.297
MAR-TRE-2fd8122f-54
0.297
MAR-TRE-67513f76-92
0.297
BAR-COM-5694a99d-2
0.297
MAR-TRE-b77b7921-53
0.297
MED-UNK-e6e8ef8a-6
0.297
MAR-TRE-04c86cea-81
0.296
MAR-TRE-9c797165-94
0.296
MAR-TRE-3e4e6814-67
0.296
MAR-TRE-3e4e6814-8
0.296
BEN-DND-362d364a-11
0.296