Molecular Properties | |
SMILES: | COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC |
MW: | 384.18 |
Fraction sp3: | 0.35 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 106.78 |
cLogP: | 1.71 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
MAR-TRE-2fd8122f-74
0.713
MAR-TRE-7f7bb9f0-67
0.627
MAR-TRE-7f7bb9f0-86
0.568
MAR-TRE-7f7bb9f0-21
0.528
MAR-TRE-74c6519b-46
0.523
MAR-TRE-9c797165-77
0.512
MAR-TRE-7f7bb9f0-13
0.426
MAR-TRE-0fda4e82-16
0.415
MAR-TRE-b77b7921-72
0.392
MAR-TRE-9c797165-44
0.391
MAR-TRE-f6f5f473-14
0.387
MAR-TRE-3e4e6814-39
0.387
MAR-TRE-2fd8122f-64
0.382
MAR-TRE-67513f76-75
0.379
MAR-TRE-74c6519b-29
0.363
MAR-TRE-2fd8122f-42
0.356
MAR-TRE-74c6519b-67
0.355
MAR-TRE-74c6519b-82
0.355
MAR-TRE-3e4e6814-58
0.351
MAR-TRE-9c797165-4
0.344
MAR-TRE-67513f76-31
0.343
MAR-TRE-f6f5f473-69
0.343
MAR-TRE-3e4e6814-87
0.337
KEI-TRE-d5e2018a-49
0.336
MAR-TRE-67513f76-99
0.333
MAR-TRE-3e4e6814-96
0.333
MAR-TRE-74c6519b-50
0.333
MAR-TRE-f6f5f473-77
0.333
MAR-TRE-4b834d9a-98
0.333
LON-WEI-120e5cf5-1
0.323
AAR-POS-f650c5f2-4
0.323
LON-WEI-120e5cf5-17
0.323
AAR-POS-5507155c-2
0.323
MAR-TRE-9c797165-84
0.323
MAR-TRE-6c5ef77a-42
0.322
MAR-TRE-7f7bb9f0-14
0.314
MAR-TRE-d0525fbf-24
0.313
MAR-TRE-f6f5f473-73
0.311
MAR-TRE-f6f5f473-91
0.308
MAR-TRE-f6f5f473-90
0.302
MAR-TRE-7f7bb9f0-45
0.300
MAR-TRE-3e4e6814-24
0.299
MAR-TRE-7f7bb9f0-20
0.299
MAR-TRE-7f7bb9f0-18
0.298
MAR-TRE-d0525fbf-82
0.298
KEI-TRE-d5e2018a-15
0.298
MAR-TRE-67513f76-3
0.297
MAR-TRE-74c6519b-53
0.297
MAR-TRE-74c6519b-24
0.296
MAR-TRE-04c86cea-44
0.296
MAR-TRE-67513f76-47
0.296
MAR-TRE-67513f76-14
0.293
MAR-TRE-7f7bb9f0-11
0.291
MAR-TRE-b77b7921-63
0.291
MAR-TRE-04c86cea-62
0.291
MAR-TRE-74c6519b-45
0.291
MAR-TRE-4b834d9a-78
0.290
MAR-TRE-f6f5f473-8
0.290
MAR-TRE-f6f5f473-9
0.290
MAR-TRE-4b834d9a-68
0.288
MAR-TRE-b77b7921-31
0.288
MAR-TRE-4b834d9a-56
0.287
MAR-TRE-f6f5f473-56
0.287
MAR-TRE-f6f5f473-74
0.286
MAR-TRE-4b834d9a-65
0.284
MAR-TRE-3724962b-28
0.284
MAR-TRE-d0525fbf-70
0.283
MAR-TRE-4b834d9a-89
0.283
MAR-TRE-04c86cea-18
0.282
KEI-TRE-d5e2018a-97
0.282
MAR-TRE-3e4e6814-23
0.280
MAR-TRE-9c797165-2
0.280
MAR-TRE-74c6519b-12
0.279
MAR-TRE-d0525fbf-50
0.278
MAR-TRE-04c86cea-15
0.277
MAR-TRE-8190bb11-49
0.277
MAR-TRE-b77b7921-21
0.275
MAR-TRE-b77b7921-24
0.275
MAR-TRE-b77b7921-48
0.275
MAR-TRE-2fd8122f-92
0.274
MAR-TRE-7f7bb9f0-27
0.274
KEI-TRE-d5e2018a-30
0.274
MAR-TRE-9c797165-33
0.274
MAR-TRE-d0525fbf-53
0.273
MAR-TRE-74c6519b-48
0.273
MAR-TRE-67513f76-35
0.273
MAR-TRE-7f7bb9f0-99
0.272
MAR-TRE-74c6519b-52
0.272
MAR-TRE-04c86cea-78
0.271
MAR-TRE-67513f76-44
0.270
MAR-TRE-f6f5f473-28
0.270
MAK-UNK-90d0606b-10
0.269
MAR-TRE-9c797165-70
0.268
KEI-TRE-d5e2018a-94
0.268
LON-WEI-120e5cf5-3
0.267
MAR-TRE-e86a56b5-91
0.266
MAR-TRE-f6f5f473-97
0.265
EDG-MED-90036822-7
0.264
MAR-TRE-7f7bb9f0-63
0.264
MAR-TRE-f6f5f473-39
0.264