Molecular Properties | |
SMILES: | O=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)c1cncnc1 |
MW: | 339.16 |
Fraction sp3: | 0.42 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 73.34 |
cLogP: | 2.84 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-4f781e27-53
0.778
MAR-TRE-9d18ae8c-13
0.512
MAR-TRE-92684b97-14
0.446
MAR-TRE-6a44bbf2-6
0.434
MAR-TRE-a9136c7b-71
0.409
MAR-TRE-8190bb11-17
0.409
MAR-TRE-a9136c7b-62
0.402
MAR-TRE-92684b97-22
0.378
MAR-TRE-c317dd82-37
0.371
MAR-TRE-be9ff7d2-54
0.371
MAR-TRE-c317dd82-86
0.368
JOH-IMS-0f19a540-9
0.364
MAR-TRE-c317dd82-25
0.363
MAR-TRE-4f781e27-7
0.344
MAR-TRE-8190bb11-75
0.344
MAR-TRE-be9ff7d2-70
0.341
MAR-TRE-c317dd82-12
0.340
MAR-TRE-be9ff7d2-91
0.340
MAR-TRE-799db12b-59
0.337
MAR-TRE-92684b97-52
0.333
MAR-TRE-a9136c7b-7
0.333
MAR-TRE-a9136c7b-37
0.330
MAR-TRE-c317dd82-47
0.327
MAR-TRE-66ac689e-67
0.326
MAR-TRE-4f781e27-49
0.325
MAR-TRE-a9136c7b-74
0.323
MAR-TRE-8190bb11-33
0.322
MAR-TRE-e82e6c98-91
0.319
MAR-TRE-92684b97-95
0.318
MAR-TRE-4f781e27-22
0.315
MAR-TRE-8190bb11-42
0.314
MAR-TRE-4f781e27-88
0.312
MAR-TRE-4f781e27-84
0.310
MAR-TRE-66ac689e-19
0.309
MAR-TRE-799db12b-53
0.308
MAR-TRE-9d18ae8c-84
0.304
MAR-TRE-8190bb11-95
0.304
MAR-TRE-4f781e27-92
0.304
MAR-TRE-4f781e27-21
0.302
MAR-TRE-be9ff7d2-90
0.302
MAR-TRE-e82e6c98-47
0.302
MAR-TRE-92684b97-78
0.301
MAR-TRE-c317dd82-4
0.301
MAR-TRE-4f781e27-35
0.301
MAR-TRE-c317dd82-31
0.301
MAR-TRE-be9ff7d2-5
0.300
MAR-TRE-a9136c7b-54
0.300
KEI-TRE-d5e2018a-5
0.298
MAR-TRE-66ac689e-29
0.298
MAR-TRE-799db12b-7
0.298
AAR-POS-0daf6b7e-43
0.298
MAR-TRE-799db12b-4
0.297
MAR-TRE-799db12b-65
0.296
MAR-TRE-be9ff7d2-41
0.295
MAR-TRE-799db12b-35
0.295
MAR-TRE-4f781e27-99
0.295
MAR-TRE-92684b97-67
0.295
MAR-TRE-e82e6c98-10
0.295
MAR-TRE-e82e6c98-40
0.295
MAR-TRE-4f781e27-75
0.295
JOH-UNI-e19b918c-4
0.294
MAR-TRE-92684b97-44
0.293
MAR-TRE-c317dd82-40
0.293
MAR-TRE-4f781e27-76
0.293
MAR-TRE-be9ff7d2-67
0.293
JOH-IMS-0f19a540-13
0.292
MAR-TRE-4f781e27-19
0.292
MAR-TRE-8190bb11-39
0.292
MAR-TRE-92684b97-23
0.292
MAR-TRE-9d18ae8c-52
0.292
MAR-TRE-9d18ae8c-95
0.291
MAR-TRE-9d18ae8c-16
0.290
MAR-TRE-92684b97-11
0.289
MAR-TRE-6a44bbf2-72
0.289
MAR-TRE-4f781e27-64
0.289
MAR-TRE-4f781e27-43
0.289
MAR-TRE-8190bb11-83
0.289
MAR-TRE-4f781e27-11
0.288
MAR-TRE-4f781e27-85
0.287
MAR-TRE-66ac689e-5
0.287
MAR-TRE-799db12b-89
0.287
MAR-TRE-799db12b-27
0.287
MAR-TRE-92684b97-53
0.287
MAR-TRE-c317dd82-90
0.287
MAR-TRE-e82e6c98-14
0.287
MAR-TRE-799db12b-16
0.287
MAR-TRE-66ac689e-21
0.287
MAR-TRE-8190bb11-86
0.287
MAR-TRE-4f781e27-8
0.287
MAR-TRE-a9136c7b-83
0.287
MAR-TRE-92684b97-4
0.286
MAR-TRE-9d18ae8c-39
0.286
JOH-IMS-7e73aedd-8
0.286
MAR-TRE-c317dd82-68
0.286
MAR-TRE-c317dd82-100
0.286
MAR-TRE-be9ff7d2-19
0.286
MAR-TRE-be9ff7d2-57
0.286
MAR-TRE-be9ff7d2-95
0.286
JOH-IMS-0f19a540-2
0.286
MAR-TRE-66ac689e-12
0.286