Molecular Properties | |
SMILES: | COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1 |
MW: | 326.17 |
Fraction sp3: | 0.39 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 67.35 |
cLogP: | 2.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-799db12b-48
0.685
MAR-TRE-66ac689e-98
0.616
MAR-TRE-799db12b-87
0.584
MAR-TRE-a9136c7b-78
0.570
MAR-TRE-92684b97-77
0.494
MAR-TRE-be9ff7d2-49
0.487
MAR-TRE-66ac689e-97
0.481
MAR-TRE-66ac689e-93
0.481
MAR-TRE-4f781e27-20
0.476
MAR-TRE-799db12b-19
0.471
MAR-TRE-92684b97-29
0.458
MAR-TRE-92684b97-14
0.446
MAR-TRE-9d18ae8c-19
0.443
MAR-TRE-9d18ae8c-13
0.442
MAR-TRE-e82e6c98-14
0.424
MAR-TRE-92684b97-12
0.422
MAR-TRE-66ac689e-69
0.422
MAR-TRE-4f781e27-35
0.407
MAR-TRE-be9ff7d2-95
0.400
MAR-TRE-9d18ae8c-24
0.396
MAR-TRE-a9136c7b-69
0.393
MAR-TRE-8190bb11-68
0.393
MAR-TRE-4f781e27-56
0.391
MAR-TRE-92684b97-91
0.391
MAR-TRE-be9ff7d2-7
0.387
MAR-TRE-9d18ae8c-86
0.385
MAR-TRE-8190bb11-58
0.384
MAR-TRE-8190bb11-70
0.382
MAR-TRE-4f781e27-37
0.379
MAR-TRE-799db12b-90
0.378
MAR-TRE-799db12b-92
0.376
MAR-TRE-e82e6c98-76
0.373
MAR-TRE-e82e6c98-12
0.372
MAR-TRE-92684b97-4
0.370
MAR-TRE-8190bb11-18
0.370
MAR-TRE-e82e6c98-56
0.368
MAR-TRE-c317dd82-14
0.367
MAR-TRE-4f781e27-9
0.366
MAR-TRE-92684b97-47
0.364
MAR-TRE-9d18ae8c-80
0.360
MAR-TRE-799db12b-16
0.360
MAR-TRE-8190bb11-76
0.359
MAR-TRE-4f781e27-16
0.356
MAR-TRE-c317dd82-44
0.356
MAR-TRE-8190bb11-38
0.356
MAR-TRE-a9136c7b-76
0.355
MAR-TRE-799db12b-28
0.352
MAR-TRE-be9ff7d2-73
0.351
MAR-TRE-799db12b-14
0.351
MAR-TRE-799db12b-98
0.351
JON-UNI-bb9dc649-11
0.349
MAR-TRE-799db12b-84
0.349
MAR-TRE-66ac689e-57
0.345
MAR-TRE-4f781e27-14
0.345
MAR-TRE-92684b97-82
0.344
MAR-TRE-66ac689e-68
0.341
MAR-TRE-799db12b-32
0.341
MAR-TRE-8190bb11-77
0.341
MAR-TRE-a9136c7b-98
0.341
MAR-TRE-9d18ae8c-90
0.341
MAR-TRE-92684b97-73
0.341
MAR-TRE-4f781e27-71
0.341
MAR-TRE-92684b97-1
0.340
MAR-TRE-66ac689e-18
0.337
MAR-TRE-92684b97-75
0.337
MAR-TRE-4f781e27-36
0.337
MAR-TRE-799db12b-33
0.337
MAR-TRE-8190bb11-67
0.337
MAR-TRE-799db12b-47
0.333
MAR-TRE-8190bb11-95
0.333
MAR-TRE-92684b97-46
0.333
MAR-TRE-9d18ae8c-30
0.333
MAR-TRE-92684b97-72
0.333
MAR-TRE-9d18ae8c-65
0.333
MAR-TRE-be9ff7d2-43
0.333
MAR-TRE-e82e6c98-48
0.333
MAR-TRE-e82e6c98-77
0.333
MAR-TRE-e82e6c98-97
0.333
MAR-TRE-92684b97-88
0.333
MAR-TRE-4f781e27-77
0.330
MAR-TRE-e82e6c98-16
0.330
MAR-TRE-799db12b-46
0.330
MAR-TRE-92684b97-86
0.330
MAR-TRE-799db12b-94
0.330
MAR-TRE-4f781e27-22
0.330
MAR-TRE-799db12b-69
0.326
MAR-TRE-8190bb11-8
0.326
MAR-TRE-92684b97-32
0.326
MAR-TRE-66ac689e-29
0.326
MAR-TRE-66ac689e-34
0.326
MAR-TRE-66ac689e-67
0.326
MAR-TRE-4f781e27-65
0.326
MAR-TRE-4f781e27-45
0.326
MAR-TRE-92684b97-54
0.326
MAR-TRE-a9136c7b-28
0.326
MAR-TRE-be9ff7d2-40
0.326
MAR-TRE-8190bb11-10
0.326
MAR-TRE-92684b97-85
0.326
MAR-TRE-4f781e27-84
0.326
MAR-TRE-799db12b-65
0.323