Molecular Properties | |
SMILES: | COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC |
MW: | 331.15 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 95.7 |
cLogP: | 2.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8546162607 |
MolPort: | MolPort-045-075-638 |
aniline
MAR-TRE-4b834d9a-78
0.742
MAR-TRE-3e4e6814-87
0.683
MAR-TRE-74c6519b-46
0.667
MAR-TRE-3e4e6814-50
0.646
MAR-TRE-67513f76-44
0.472
MAR-TRE-4b834d9a-89
0.472
MAR-TRE-9c797165-70
0.457
MAR-TRE-7f7bb9f0-99
0.447
MAR-TRE-f6f5f473-73
0.443
MAR-TRE-67513f76-99
0.431
MAR-TRE-67513f76-14
0.427
MAR-TRE-74c6519b-12
0.424
MAR-TRE-7f7bb9f0-45
0.416
MAR-TRE-74c6519b-82
0.409
MAR-TRE-74c6519b-67
0.409
MAR-TRE-9c797165-2
0.408
MAR-TRE-f6f5f473-69
0.398
MAR-TRE-7f7bb9f0-14
0.395
MAR-TRE-d0525fbf-82
0.390
MAR-TRE-4b834d9a-58
0.387
MAR-TRE-7f7bb9f0-20
0.382
MAR-TRE-67513f76-47
0.377
MAR-TRE-3e4e6814-58
0.375
MAR-TRE-f6f5f473-91
0.369
MAR-TRE-04c86cea-38
0.368
MAR-TRE-d0525fbf-30
0.364
MAR-TRE-67513f76-3
0.358
MAR-TRE-6a44bbf2-88
0.354
MAR-TRE-3e4e6814-96
0.354
MAR-TRE-7f7bb9f0-63
0.345
MAR-TRE-7f7bb9f0-86
0.342
MAR-TRE-74c6519b-52
0.341
MAR-TRE-74c6519b-53
0.341
MAR-TRE-7f7bb9f0-67
0.341
MAR-TRE-9c797165-33
0.341
MAR-TRE-74c6519b-50
0.337
MAR-TRE-7f7bb9f0-21
0.337
MAR-TRE-b77b7921-63
0.333
MAR-TRE-9c797165-4
0.333
MAR-TRE-f6f5f473-14
0.330
MAR-TRE-f6f5f473-39
0.329
MAR-TRE-f6f5f473-56
0.329
MAR-TRE-74c6519b-29
0.326
CHA-MCP-85291e1d-4
0.325
MAR-TRE-f6f5f473-28
0.325
MAR-TRE-04c86cea-44
0.322
MAR-TRE-9c797165-77
0.321
MAR-TRE-3e4e6814-9
0.320
MAR-TRE-67513f76-75
0.320
MAR-TRE-9c797165-95
0.319
MAR-TRE-9c797165-44
0.316
MAR-TRE-b77b7921-72
0.315
MAR-TRE-04c86cea-62
0.315
ANT-LOU-17aa1493-2
0.312
MAR-TRE-2fd8122f-100
0.312
MAR-TRE-7f7bb9f0-47
0.310
MAR-TRE-9c797165-84
0.309
MAR-TRE-67513f76-35
0.308
MAR-TRE-04c86cea-78
0.307
ANT-LOU-17aa1493-3
0.306
MAR-TRE-67513f76-31
0.303
MAR-TRE-7f7bb9f0-11
0.302
MAR-TRE-f6f5f473-97
0.301
MAR-TRE-f6f5f473-90
0.300
MAR-TRE-67513f76-24
0.299
MAR-TRE-f5c2d31c-97
0.298
MAR-TRE-b77b7921-18
0.297
LIL-FNM-e1865f24-1
0.296
MAR-TRE-b77b7921-9
0.295
MAR-TRE-04c86cea-75
0.294
MAR-TRE-d0525fbf-99
0.293
MAR-TRE-f6f5f473-77
0.292
MAR-TRE-aca67d11-39
0.291
MAR-TRE-67513f76-48
0.289
MAR-TRE-3e4e6814-31
0.286
MAR-TRE-f6f5f473-9
0.286
MAR-TRE-f6f5f473-74
0.281
MAR-TRE-74c6519b-48
0.280
MAR-TRE-74c6519b-24
0.280
KEI-TRE-d5e2018a-92
0.278
MAR-TRE-3724962b-16
0.278
MAR-TRE-3e4e6814-23
0.275
EDG-MED-0da5ad92-13
0.272
MAR-TRE-74c6519b-69
0.271
MAR-TRE-4b834d9a-65
0.266
BEN-DND-93268d01-5
0.265
MAR-TRE-b77b7921-15
0.264
MAR-TRE-74c6519b-85
0.264
MAR-TRE-04c86cea-64
0.263
MAR-TRE-fd17a9b8-63
0.261
MAR-TRE-04c86cea-34
0.260
MAR-TRE-d0525fbf-50
0.260
KEI-TRE-d5e2018a-59
0.260
KEI-TRE-d5e2018a-54
0.258
MAR-TRE-f6f5f473-8
0.258
KEI-TRE-d5e2018a-18
0.257
MAR-TRE-1c920f6f-59
0.257
MAR-TRE-67513f76-98
0.256
AAR-UNI-c25c2f1e-33
0.256
MAR-TRE-67513f76-87
0.256