Molecular Properties | |
SMILES: | O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1 |
MW: | 341.14 |
Fraction sp3: | 0.39 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 82.57 |
cLogP: | 1.68 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-9d18ae8c-66
0.778
MAR-TRE-c317dd82-37
0.488
MAR-TRE-c317dd82-86
0.487
MAR-TRE-c317dd82-25
0.476
MAR-TRE-c317dd82-12
0.448
MAR-TRE-be9ff7d2-91
0.448
MAR-TRE-92684b97-14
0.446
MAR-TRE-a9136c7b-7
0.438
MAR-TRE-c317dd82-47
0.429
MAR-TRE-9d18ae8c-13
0.425
MAR-TRE-be9ff7d2-54
0.419
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-6a44bbf2-6
0.368
JOH-IMS-0f19a540-9
0.364
MAR-TRE-8190bb11-39
0.363
MAR-TRE-c317dd82-31
0.354
MAR-TRE-92684b97-52
0.349
MAR-TRE-799db12b-54
0.348
MAR-TRE-8190bb11-20
0.348
JUL-TUD-06b2044f-118
0.347
MAR-TRE-66ac689e-5
0.344
MAR-TRE-a9136c7b-37
0.344
MAR-TRE-4f781e27-49
0.341
MAR-TRE-4f781e27-88
0.341
MAR-TRE-4f781e27-33
0.337
MAR-TRE-c317dd82-40
0.337
MAR-TRE-799db12b-59
0.337
MAR-TRE-a9136c7b-17
0.330
MAR-TRE-be9ff7d2-79
0.330
MAR-TRE-a9136c7b-97
0.326
MAR-TRE-66ac689e-61
0.326
MAR-TRE-66ac689e-67
0.326
MAR-TRE-e82e6c98-66
0.326
MAR-TRE-799db12b-64
0.323
MAR-TRE-799db12b-53
0.322
MAR-TRE-92684b97-19
0.322
MAR-TRE-e82e6c98-91
0.319
MAR-TRE-8190bb11-95
0.319
MAR-TRE-be9ff7d2-90
0.318
MAR-TRE-c317dd82-4
0.315
MAR-TRE-c317dd82-62
0.315
MAR-TRE-c317dd82-100
0.315
MAR-TRE-4f781e27-22
0.315
MAR-TRE-8190bb11-42
0.314
MAR-TRE-c317dd82-67
0.313
MAR-TRE-a9136c7b-27
0.312
MAR-TRE-be9ff7d2-2
0.312
MAR-TRE-799db12b-7
0.312
MAR-TRE-c317dd82-81
0.312
MAR-TRE-be9ff7d2-66
0.311
MAR-TRE-be9ff7d2-70
0.311
MAR-TRE-e82e6c98-55
0.310
MAR-TRE-4f781e27-84
0.310
MAR-TRE-be9ff7d2-41
0.310
MAR-TRE-66ac689e-19
0.309
MAR-TRE-4f781e27-75
0.309
MAR-TRE-a9136c7b-74
0.309
MAR-TRE-e82e6c98-36
0.309
MAR-TRE-e82e6c98-56
0.308
MAR-TRE-92684b97-23
0.305
MAR-TRE-9d18ae8c-52
0.305
MAR-TRE-66ac689e-55
0.304
MAR-TRE-4f781e27-92
0.304
MAR-TRE-a9136c7b-11
0.304
MAR-TRE-be9ff7d2-16
0.303
MAR-TRE-4f781e27-21
0.302
MAR-TRE-8190bb11-83
0.302
MAR-TRE-4f781e27-67
0.302
MAR-TRE-92684b97-78
0.301
MAR-TRE-c317dd82-90
0.301
MAR-TRE-8190bb11-7
0.301
MAR-TRE-a9136c7b-54
0.300
MAR-TRE-799db12b-94
0.300
MAR-TRE-66ac689e-12
0.300
MAR-TRE-4f781e27-28
0.300
MAR-TRE-be9ff7d2-5
0.300
MAR-TRE-be9ff7d2-57
0.299
MAR-TRE-be9ff7d2-95
0.299
MAR-TRE-66ac689e-34
0.298
MAR-TRE-66ac689e-90
0.298
MAR-TRE-799db12b-4
0.297
MAR-TRE-66ac689e-54
0.296
MAR-TRE-be9ff7d2-62
0.296
MAR-TRE-799db12b-35
0.295
MAR-TRE-4f781e27-99
0.295
MAR-TRE-e82e6c98-40
0.295
MAR-TRE-799db12b-24
0.295
MAR-TRE-e82e6c98-10
0.295
MAR-TRE-c317dd82-22
0.294
MAR-TRE-8190bb11-24
0.294
MAR-TRE-a9136c7b-21
0.294
MAR-TRE-8190bb11-2
0.294
JOH-UNI-e19b918c-4
0.294
MAR-TRE-4f781e27-76
0.293
MAR-TRE-4f781e27-58
0.293
MAR-TRE-66ac689e-83
0.293
MAR-TRE-92684b97-44
0.293