Molecular Properties | |
SMILES: | COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1 |
MW: | 302.14 |
Fraction sp3: | 0.27 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 85.37 |
cLogP: | 1.34 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
MAR-TRE-be9ff7d2-49
0.500
MAR-TRE-4f781e27-16
0.486
MAR-TRE-4f781e27-58
0.458
MAR-TRE-c317dd82-26
0.447
MAR-TRE-4f781e27-85
0.441
MAR-TRE-be9ff7d2-95
0.436
MAR-TRE-8190bb11-95
0.432
MAR-TRE-be9ff7d2-40
0.425
MAR-TRE-be9ff7d2-5
0.415
MAR-TRE-be9ff7d2-73
0.412
MAR-TRE-66ac689e-98
0.405
MAR-TRE-e82e6c98-77
0.400
MAR-TRE-e82e6c98-75
0.397
MAR-TRE-799db12b-84
0.397
MAR-TRE-e82e6c98-92
0.395
MAR-TRE-92684b97-14
0.395
MAR-TRE-4f781e27-22
0.392
MAR-TRE-e82e6c98-14
0.390
MAR-TRE-c317dd82-44
0.385
MAR-TRE-799db12b-87
0.385
MAR-TRE-be9ff7d2-32
0.382
MAR-TRE-e82e6c98-47
0.380
MAR-TRE-c317dd82-14
0.380
MAR-TRE-c317dd82-70
0.377
MAR-TRE-66ac689e-11
0.375
MAR-TRE-9d18ae8c-13
0.375
MAR-TRE-be9ff7d2-37
0.375
MAR-TRE-e82e6c98-26
0.375
MAR-TRE-a9136c7b-78
0.375
MAR-TRE-a9136c7b-5
0.373
MAR-TRE-8190bb11-85
0.371
MAR-TRE-66ac689e-99
0.370
MAR-TRE-e82e6c98-29
0.368
MAR-TRE-8190bb11-77
0.368
MAR-TRE-8190bb11-38
0.367
MAR-TRE-8190bb11-18
0.366
MAR-TRE-92684b97-77
0.365
MAR-TRE-66ac689e-59
0.365
MAR-TRE-a9136c7b-92
0.365
MAR-TRE-8190bb11-58
0.364
MAR-TRE-92684b97-11
0.360
MAR-TRE-92684b97-46
0.358
MAR-TRE-799db12b-90
0.358
MAR-TRE-66ac689e-69
0.357
MAR-TRE-66ac689e-23
0.356
MAR-TRE-66ac689e-57
0.356
MAR-TRE-c317dd82-92
0.355
MAR-TRE-e82e6c98-16
0.355
MAR-TRE-4f781e27-35
0.354
MAR-TRE-4f781e27-56
0.354
MAR-TRE-8190bb11-76
0.354
MAR-TRE-be9ff7d2-7
0.353
MAR-TRE-be9ff7d2-67
0.353
MAR-TRE-4f781e27-49
0.352
MAR-TRE-c317dd82-63
0.351
MAR-TRE-be9ff7d2-41
0.351
MAR-TRE-8190bb11-96
0.351
MAR-TRE-799db12b-41
0.351
MAR-TRE-e82e6c98-50
0.351
MAR-TRE-4f781e27-81
0.350
MAR-TRE-92684b97-73
0.350
MAR-TRE-4f781e27-82
0.349
MAR-TRE-c317dd82-46
0.347
MAR-TRE-66ac689e-18
0.347
MAR-TRE-66ac689e-37
0.346
MAR-TRE-e82e6c98-58
0.346
MAR-TRE-799db12b-33
0.346
MAR-TRE-799db12b-75
0.346
MAR-TRE-8190bb11-70
0.346
MAR-TRE-92684b97-78
0.343
MAR-TRE-8190bb11-13
0.342
MAR-TRE-92684b97-52
0.342
MAR-TRE-c317dd82-55
0.342
MAR-TRE-799db12b-47
0.342
MAR-TRE-8190bb11-78
0.342
MAR-TRE-4f781e27-43
0.342
MAR-TRE-e82e6c98-22
0.342
MAR-TRE-799db12b-44
0.342
MAR-TRE-66ac689e-35
0.342
MAR-TRE-66ac689e-97
0.342
MAR-TRE-4f781e27-37
0.342
MAR-TRE-c317dd82-6
0.342
MAR-TRE-799db12b-77
0.342
MAR-TRE-e82e6c98-91
0.342
MAR-TRE-4f781e27-83
0.341
MAR-TRE-8190bb11-68
0.341
MAR-TRE-4f781e27-20
0.341
MAR-TRE-a9136c7b-69
0.341
MAR-TRE-e82e6c98-49
0.341
MAR-TRE-c317dd82-22
0.341
MAR-TRE-8190bb11-42
0.338
MAR-TRE-be9ff7d2-11
0.338
MAR-TRE-66ac689e-86
0.338
MAR-TRE-92684b97-74
0.338
MAR-TRE-be9ff7d2-17
0.338
MAR-TRE-be9ff7d2-19
0.338
MAR-TRE-799db12b-46
0.338
MAR-TRE-66ac689e-12
0.338
MAR-TRE-799db12b-66
0.338
MAR-TRE-799db12b-94
0.338