Molecular Properties | |
SMILES: | C[C@@H]1OCCN[C@@H]1C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1 |
MW: | 354.17 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 92.35 |
cLogP: | 1.33 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-9c797165-38
0.595
MAR-TRE-4b834d9a-24
0.548
MAR-TRE-4b834d9a-67
0.538
MAR-TRE-4b834d9a-92
0.522
MAR-TRE-4b834d9a-57
0.517
MAR-TRE-f6f5f473-58
0.495
MAR-TRE-04c86cea-90
0.489
MAR-TRE-f6f5f473-75
0.457
MAR-TRE-f6f5f473-79
0.436
MAR-TRE-04c86cea-65
0.433
KEI-TRE-d5e2018a-36
0.426
KEI-TRE-d5e2018a-91
0.402
KEI-TRE-d5e2018a-100
0.402
MAR-TRE-f6f5f473-36
0.402
KEI-TRE-d5e2018a-32
0.398
MAR-TRE-3e4e6814-34
0.398
MAR-TRE-2fd8122f-22
0.392
WIL-UNI-5578df48-17
0.383
MAR-TRE-3e4e6814-45
0.381
MAR-TRE-2fd8122f-58
0.380
MAR-TRE-d0525fbf-63
0.372
MAR-TRE-f6f5f473-77
0.371
KEI-TRE-d5e2018a-71
0.366
KEI-TRE-d5e2018a-82
0.366
KEI-TRE-d5e2018a-56
0.363
CHR-SOS-7098f804-12
0.360
KEI-TRE-d5e2018a-90
0.356
ANT-DIA-3c79be55-4
0.352
MAR-TRE-7f7bb9f0-62
0.351
MAR-TRE-3e4e6814-62
0.347
MAR-TRE-2fd8122f-82
0.347
MAR-TRE-2fd8122f-27
0.337
MAR-TRE-4b834d9a-43
0.337
KEI-TRE-d5e2018a-58
0.337
MAR-TRE-b77b7921-70
0.337
MAR-TRE-67513f76-41
0.337
LON-WEI-120e5cf5-11
0.333
MAR-TRE-2fd8122f-24
0.333
MAR-TRE-2fd8122f-34
0.333
MAR-TRE-2fd8122f-65
0.330
KEI-TRE-d5e2018a-22
0.327
MAK-UNK-129dcd6f-12
0.327
MAR-TRE-2fd8122f-41
0.324
MAR-TRE-2fd8122f-12
0.324
ANT-DIA-3c79be55-5
0.323
KEI-TRE-d5e2018a-83
0.321
MAR-TRE-67513f76-20
0.320
MAR-TRE-7f7bb9f0-46
0.319
MED-UNK-e6e8ef8a-3
0.319
MAR-TRE-d0525fbf-77
0.318
SAD-SAT-135344c3-2
0.317
ALE-HEI-f28a35b5-8
0.315
MAR-TRE-7f7bb9f0-15
0.311
KEI-TRE-d5e2018a-86
0.311
MAR-TRE-7f7bb9f0-82
0.311
BAR-COM-21d20d65-2
0.311
JOH-UNI-abdb2f0c-1
0.311
MAR-TRE-2fd8122f-31
0.311
MAR-TRE-7f7bb9f0-8
0.311
KEI-TRE-d5e2018a-28
0.310
MAR-TRE-f6f5f473-29
0.310
MAR-TRE-74c6519b-17
0.310
MAR-TRE-2fd8122f-18
0.309
JOH-IMS-62aeb97d-5
0.309
MED-UNK-e6e8ef8a-1
0.308
MAR-TRE-2fd8122f-36
0.308
MAK-UNK-10dfa458-31
0.307
MAR-TRE-7f7bb9f0-12
0.305
JAN-GHE-4287bd1a-9
0.304
MAR-TRE-2fd8122f-71
0.304
JOH-IMS-62aeb97d-4
0.303
MAK-UNK-a7b37c5e-5
0.303
KEI-TRE-d5e2018a-70
0.302
MAR-TRE-2fd8122f-73
0.302
MAR-TRE-2fd8122f-7
0.301
WIL-UNI-5578df48-23
0.301
MAR-TRE-67513f76-81
0.300
WIL-UNI-5578df48-14
0.299
MAK-UNK-c749d764-13
0.299
MAR-TRE-2fd8122f-15
0.298
KEI-TRE-d5e2018a-52
0.298
MED-UNK-e6e8ef8a-4
0.298
SAD-SAT-689b7d5a-9
0.298
MAR-TRE-2fd8122f-81
0.298
KEI-TRE-d5e2018a-57
0.297
MAR-TRE-b77b7921-71
0.297
MAR-TRE-3e4e6814-59
0.297
MAR-TRE-b77b7921-97
0.297
MAK-UNK-c749d764-17
0.297
ALE-HEI-f28a35b5-9
0.297
FRA-FAC-9ed5a63a-1
0.297
AAR-POS-d2a4d1df-13
0.297
MAK-UNK-ca11b4f7-3
0.296
MAR-TRE-2fd8122f-60
0.296
MAR-TRE-74c6519b-91
0.296
SAD-SAT-24589cd1-4
0.295
WIL-UNI-5578df48-25
0.295
FRA-FAC-9ed5a63a-4
0.295
WIL-UNI-5578df48-22
0.295
PET-SGC-1fc12be1-1
0.295