Molecular Properties | |
SMILES: | COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C |
MW: | 325.18 |
Fraction sp3: | 0.37 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 77.24 |
cLogP: | 3.43 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9834837361 |
MolPort: | MolPort-045-075-520 |
aniline
MAR-TRE-f6f5f473-91
0.640
MAR-TRE-f6f5f473-56
0.481
MAR-TRE-04c86cea-78
0.430
MAR-TRE-3e4e6814-39
0.398
MAR-TRE-f6f5f473-97
0.398
MAR-TRE-74c6519b-46
0.388
MAR-TRE-f6f5f473-90
0.374
MAR-TRE-f6f5f473-25
0.359
MAR-TRE-4b834d9a-89
0.357
MAR-TRE-3e4e6814-87
0.357
MAR-TRE-f6f5f473-73
0.356
MAR-TRE-7f7bb9f0-21
0.352
MAR-TRE-4b834d9a-58
0.343
MAR-TRE-67513f76-44
0.341
MAR-TRE-74c6519b-53
0.341
MAR-TRE-74c6519b-29
0.340
MAR-TRE-67513f76-75
0.338
MAR-TRE-67513f76-99
0.337
MAR-TRE-3e4e6814-96
0.337
MAR-TRE-67513f76-31
0.333
MAR-TRE-b77b7921-63
0.333
MAR-TRE-04c86cea-62
0.330
MAR-TRE-67513f76-47
0.326
MAR-TRE-9c797165-70
0.325
MAR-TRE-04c86cea-38
0.323
MAR-TRE-9c797165-2
0.322
MAR-TRE-67513f76-14
0.322
MAR-TRE-9c797165-77
0.321
MAR-TRE-f6f5f473-14
0.318
MAR-TRE-b77b7921-72
0.316
MAR-TRE-f6f5f473-8
0.316
MAR-TRE-7f7bb9f0-20
0.314
MAR-TRE-7f7bb9f0-67
0.312
MAR-TRE-3e4e6814-58
0.311
MAR-TRE-74c6519b-52
0.311
MAR-TRE-7f7bb9f0-86
0.310
MAR-TRE-f6f5f473-28
0.310
MAR-TRE-9c797165-84
0.310
MAR-TRE-67513f76-35
0.309
MAR-TRE-9c797165-44
0.301
MAR-TRE-b77b7921-85
0.301
MAR-TRE-7f7bb9f0-45
0.300
MAR-TRE-9c797165-33
0.298
MAR-TRE-7f7bb9f0-99
0.297
MAR-TRE-67513f76-3
0.297
MAR-TRE-04c86cea-44
0.296
MAR-TRE-74c6519b-50
0.295
MAR-TRE-f6f5f473-77
0.295
MAR-TRE-9c797165-4
0.289
MAR-TRE-f6f5f473-9
0.289
MAR-TRE-7f7bb9f0-14
0.287
MAR-TRE-7f7bb9f0-63
0.287
MAR-TRE-d0525fbf-82
0.284
MAR-TRE-f6f5f473-74
0.284
MAR-TRE-74c6519b-24
0.283
MAR-TRE-d0525fbf-30
0.280
MAR-TRE-4b834d9a-62
0.280
MAR-TRE-3e4e6814-23
0.278
MAR-TRE-67513f76-12
0.277
MAR-TRE-7f7bb9f0-11
0.277
MAR-TRE-67513f76-45
0.277
MAK-UNK-7a704a63-22
0.276
MAR-TRE-4b834d9a-78
0.275
MAR-TRE-7f7bb9f0-13
0.272
MAR-TRE-74c6519b-48
0.270
MAR-TRE-4b834d9a-65
0.270
MAR-TRE-7f7bb9f0-47
0.269
MAR-TRE-9c797165-5
0.269
MAT-POS-35d3f55a-2
0.265
MAR-TRE-74c6519b-12
0.265
MAR-TRE-d0525fbf-50
0.264
MAR-TRE-9c797165-41
0.258
DAR-DIA-8e329c92-1
0.257
MAR-TRE-74c6519b-67
0.257
EDG-MED-0da5ad92-11
0.255
JAN-GHE-83b26c96-20
0.255
MAR-TRE-7f7bb9f0-75
0.252
MAR-TRE-67513f76-38
0.250
MAR-TRE-b77b7921-30
0.250
MAR-TRE-d0525fbf-99
0.248
MAR-TRE-74c6519b-82
0.245
ALP-POS-5de921e7-5
0.245
MAR-TRE-9c797165-56
0.245
MAR-TRE-9c797165-69
0.244
NAU-LAT-e1818702-6
0.242
AAR-POS-5507155c-2
0.242
AAR-POS-f650c5f2-4
0.242
LON-WEI-120e5cf5-17
0.242
LON-WEI-120e5cf5-1
0.242
MAR-TRE-3e4e6814-9
0.241
MAR-TRE-b77b7921-18
0.241
MAK-UNK-90d0606b-10
0.240
ALV-UNI-7ff1a6f9-47
0.240
TER-UNK-b9d4d16f-2
0.239
JUL-TUD-06b2044f-144
0.237
MAR-TRE-3e4e6814-50
0.237
EDG-MED-0da5ad92-17
0.237
UNK-UNK-2ede4078-47
0.236
MAK-UNK-7a704a63-24
0.233
EDG-MED-0da5ad92-13
0.233