Molecular Properties | |
SMILES: | COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(N)nc3)CCC(=O)N2C)cc1 |
MW: | 354.17 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 97.55 |
cLogP: | 2.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
MAR-TRE-f6f5f473-14
0.505
MAR-TRE-2fd8122f-50
0.483
MAR-TRE-7f7bb9f0-21
0.438
MAR-TRE-9c797165-77
0.432
MAR-TRE-2fd8122f-48
0.421
MAR-TRE-7f7bb9f0-67
0.411
MAR-TRE-74c6519b-29
0.409
MAR-TRE-7f7bb9f0-86
0.400
MAR-TRE-4b834d9a-58
0.392
MAR-TRE-2fd8122f-75
0.390
MAR-TRE-9c797165-84
0.384
MAR-TRE-f6f5f473-9
0.383
MAR-TRE-67513f76-75
0.383
MAR-TRE-3e4e6814-58
0.382
MAR-TRE-9c797165-44
0.378
MAR-TRE-3e4e6814-96
0.378
MAR-TRE-9c797165-4
0.375
MAR-TRE-f6f5f473-74
0.366
MAR-TRE-74c6519b-50
0.362
MAR-TRE-67513f76-31
0.358
MAR-TRE-3e4e6814-87
0.352
MAR-TRE-67513f76-99
0.349
MAR-TRE-7f7bb9f0-11
0.344
MAR-TRE-74c6519b-51
0.340
MAR-TRE-7f7bb9f0-13
0.333
MAR-TRE-f6f5f473-91
0.333
MAR-TRE-7f7bb9f0-14
0.326
MAR-TRE-7f7bb9f0-20
0.326
MAR-TRE-d0525fbf-50
0.324
MAR-TRE-67513f76-3
0.323
MAR-TRE-74c6519b-46
0.323
MAR-TRE-f6f5f473-28
0.322
MAR-TRE-4b834d9a-65
0.320
MAR-TRE-74c6519b-24
0.320
MAR-TRE-3e4e6814-23
0.316
MAR-TRE-f6f5f473-69
0.316
MAR-TRE-3e4e6814-39
0.315
MAR-TRE-2fd8122f-87
0.314
MAR-TRE-f6f5f473-8
0.313
MAR-TRE-7f7bb9f0-45
0.312
MAR-TRE-67513f76-44
0.308
MAR-TRE-67513f76-47
0.308
MAR-TRE-04c86cea-44
0.307
MAR-TRE-9c797165-2
0.304
MAR-TRE-67513f76-14
0.304
MAR-TRE-2fd8122f-64
0.304
MAK-UNK-90d0606b-10
0.303
MAR-TRE-04c86cea-62
0.301
MAR-TRE-f6f5f473-73
0.296
MAR-TRE-74c6519b-53
0.295
LON-WEI-120e5cf5-17
0.295
AAR-POS-5507155c-2
0.295
MAR-TRE-7f7bb9f0-99
0.295
LON-WEI-120e5cf5-1
0.295
AAR-POS-f650c5f2-4
0.295
MAR-TRE-67513f76-35
0.294
MAR-TRE-04c86cea-38
0.294
MAR-TRE-4b834d9a-89
0.293
MAR-TRE-f6f5f473-77
0.293
MAR-TRE-2fd8122f-42
0.290
MAR-TRE-b77b7921-63
0.289
MAR-TRE-7f7bb9f0-63
0.286
KEI-TRE-d5e2018a-49
0.286
MAR-TRE-d0525fbf-82
0.283
MAR-TRE-74c6519b-48
0.282
MAR-TRE-7f7bb9f0-47
0.281
MAR-TRE-74c6519b-52
0.281
MAR-TRE-9c797165-70
0.278
MAR-TRE-74c6519b-12
0.276
MAR-TRE-f6f5f473-90
0.275
MAR-TRE-f6f5f473-97
0.274
MAR-TRE-d0525fbf-72
0.274
MAR-TRE-f6f5f473-56
0.271
MAR-TRE-9c797165-33
0.270
MAR-TRE-d0525fbf-30
0.267
MAR-TRE-9c797165-79
0.265
RAL-MED-9a5eb9cb-7
0.255
MAR-TRE-7f7bb9f0-16
0.253
KEI-TRE-d5e2018a-27
0.253
COM-UCB-1ef4e90e-5
0.252
MAR-TRE-04c86cea-79
0.252
KEI-TRE-d5e2018a-57
0.252
RAL-MED-9a5eb9cb-14
0.250
MAR-TRE-7f7bb9f0-90
0.250
MAR-TRE-2fd8122f-74
0.248
BAR-COM-0f94fc3d-50
0.248
MAR-TRE-f5c2d31c-60
0.247
RAL-MED-9a5eb9cb-8
0.245
KEI-TRE-d5e2018a-67
0.245
MAR-TRE-67513f76-96
0.245
MAR-TRE-74c6519b-66
0.243
MAR-TRE-2fd8122f-12
0.243
BRU-LEF-e1854a6f-1
0.243
MAR-TRE-04c86cea-78
0.243
MAR-TRE-67513f76-20
0.242
MAR-TRE-d0525fbf-53
0.242
MAR-TRE-4b834d9a-56
0.242
UNK-UNK-2ede4078-100
0.241
MAR-TRE-a3327163-71
0.241
MAR-TRE-f6f5f473-81
0.240