Molecular Properties | |
SMILES: | COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1 |
MW: | 321.15 |
Fraction sp3: | 0.21 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 64.11 |
cLogP: | 3.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-8190bb11-97
0.556
MAR-TRE-4f781e27-56
0.457
MAR-TRE-66ac689e-18
0.436
MAR-TRE-799db12b-47
0.430
MAR-TRE-9d18ae8c-86
0.430
MAR-TRE-8190bb11-70
0.429
MAR-TRE-66ac689e-87
0.429
MAR-TRE-66ac689e-57
0.429
MAR-TRE-799db12b-46
0.425
MAR-TRE-66ac689e-93
0.425
MAR-TRE-a9136c7b-59
0.417
MAR-TRE-799db12b-50
0.415
MAR-TRE-799db12b-80
0.410
MAR-TRE-be9ff7d2-64
0.410
MAR-TRE-9d18ae8c-19
0.409
MAR-TRE-9d18ae8c-24
0.409
MAR-TRE-799db12b-94
0.407
MAR-TRE-a9136c7b-98
0.402
MAR-TRE-92684b97-77
0.400
MAR-TRE-8190bb11-67
0.395
MAR-TRE-799db12b-28
0.395
MAR-TRE-66ac689e-97
0.393
MAR-TRE-c317dd82-38
0.391
MAR-TRE-a9136c7b-69
0.391
MAR-TRE-799db12b-79
0.386
MAR-TRE-8190bb11-10
0.386
MAR-TRE-4f781e27-29
0.383
MAR-TRE-799db12b-84
0.378
MAR-TRE-4f781e27-9
0.378
MAR-TRE-a9136c7b-70
0.376
MAR-TRE-4f781e27-20
0.375
MAR-TRE-66ac689e-79
0.373
MAR-TRE-799db12b-31
0.372
MAR-TRE-85681e92-91
0.372
MAR-TRE-92684b97-2
0.371
MAR-TRE-a9136c7b-91
0.369
MAR-TRE-66ac689e-81
0.369
MAR-TRE-9d18ae8c-60
0.368
MAR-TRE-9d18ae8c-59
0.367
MAR-TRE-8190bb11-18
0.367
MAR-TRE-92684b97-1
0.367
MAR-TRE-be9ff7d2-86
0.365
MAR-TRE-c317dd82-48
0.364
MAR-TRE-8190bb11-68
0.360
MAR-TRE-8190bb11-17
0.360
MAR-TRE-799db12b-78
0.360
MAR-TRE-66ac689e-23
0.358
MAR-TRE-8190bb11-59
0.358
MAR-TRE-9d18ae8c-28
0.357
MAR-TRE-66ac689e-80
0.357
MAR-TRE-92684b97-29
0.356
MAR-TRE-e82e6c98-14
0.356
MAR-TRE-92684b97-98
0.356
MAR-TRE-be9ff7d2-7
0.355
MAR-TRE-8190bb11-91
0.354
MAR-TRE-92684b97-80
0.354
MAR-TRE-799db12b-41
0.354
MAR-TRE-799db12b-32
0.353
MAR-TRE-66ac689e-98
0.353
MAR-TRE-799db12b-87
0.352
MAR-TRE-8190bb11-38
0.352
MAR-TRE-4f781e27-24
0.349
MAR-TRE-8190bb11-58
0.349
MAR-TRE-e82e6c98-46
0.348
MAR-TRE-66ac689e-89
0.348
MAR-TRE-be9ff7d2-73
0.348
MAR-TRE-66ac689e-19
0.348
MAR-TRE-8190bb11-23
0.348
EVA-UNK-a6bd3264-1
0.347
MAR-TRE-92684b97-71
0.345
MAR-TRE-66ac689e-95
0.345
MAR-TRE-a9136c7b-49
0.345
MAR-TRE-92684b97-14
0.345
MAR-TRE-4f781e27-37
0.345
MAR-TRE-a9136c7b-78
0.344
MAR-TRE-4f781e27-60
0.344
MAR-TRE-799db12b-19
0.344
MAR-TRE-92684b97-12
0.344
MAR-TRE-be9ff7d2-49
0.341
MAR-TRE-8190bb11-28
0.341
MAR-TRE-c317dd82-94
0.341
MAR-TRE-4f781e27-14
0.341
MAR-TRE-9d18ae8c-40
0.341
MAR-TRE-4f781e27-35
0.341
MAR-TRE-9d18ae8c-80
0.341
MAR-TRE-8190bb11-76
0.341
MAR-TRE-92684b97-68
0.341
MAR-TRE-799db12b-95
0.338
MAR-TRE-9d18ae8c-85
0.337
MAR-TRE-a9136c7b-66
0.337
MAR-TRE-92684b97-41
0.337
MAR-TRE-92684b97-51
0.337
MAR-TRE-9d18ae8c-87
0.337
MAR-TRE-4f781e27-16
0.337
MAR-TRE-8190bb11-77
0.337
MAR-TRE-4f781e27-45
0.337
MAR-TRE-a9136c7b-46
0.337
MAR-TRE-4f781e27-71
0.337
MAR-TRE-92684b97-73
0.337
MAR-TRE-9d18ae8c-90
0.337