Molecular Properties | |
SMILES: | O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1 |
MW: | 403.18 |
Fraction sp3: | 0.24 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 104.21 |
cLogP: | 1.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-8190bb11-7
0.618
MAR-TRE-4f781e27-12
0.456
MAR-TRE-66ac689e-51
0.429
MAR-TRE-4f781e27-1
0.429
VIK-SYN-bf9c9ac8-7
0.425
MAR-TRE-6a44bbf2-87
0.425
VIK-SYN-9a3d118a-4
0.425
MAR-TRE-9d18ae8c-58
0.412
MAR-TRE-66ac689e-88
0.398
MAR-TRE-9d18ae8c-29
0.391
MAR-TRE-8190bb11-69
0.384
MAR-TRE-4f781e27-31
0.384
MAR-TRE-8190bb11-65
0.365
MAR-TRE-9d18ae8c-15
0.349
MAR-TRE-66ac689e-76
0.348
MAR-TRE-a9136c7b-89
0.348
MAR-TRE-a9136c7b-76
0.347
MAR-TRE-799db12b-93
0.340
MAR-TRE-4f781e27-67
0.337
RED-RED-10c9212c-41
0.337
MAR-TRE-66ac689e-31
0.333
MAR-TRE-66ac689e-34
0.333
MAR-TRE-799db12b-26
0.330
MAR-TRE-dab8f6ea-30
0.330
MAR-TRE-66ac689e-2
0.330
MAR-TRE-a9136c7b-57
0.326
MAR-TRE-799db12b-34
0.326
MAR-TRE-c317dd82-7
0.326
MAR-TRE-799db12b-40
0.323
MAR-TRE-92684b97-25
0.323
MAR-TRE-c317dd82-45
0.320
MAR-TRE-a9136c7b-42
0.319
MAR-TRE-66ac689e-40
0.319
MAR-TRE-c317dd82-23
0.317
MAR-TRE-66ac689e-24
0.316
MAR-TRE-4f781e27-98
0.314
MAR-TRE-e82e6c98-24
0.313
MAR-TRE-799db12b-86
0.312
MAR-TRE-4f781e27-47
0.312
MAR-TRE-4f781e27-85
0.310
MAK-UNK-de8f6d00-3
0.309
MAR-TRE-e82e6c98-74
0.307
MAR-TRE-c317dd82-13
0.306
MAR-TRE-799db12b-37
0.306
MAR-TRE-66ac689e-10
0.303
MAR-TRE-4f781e27-49
0.302
MAR-TRE-a9136c7b-64
0.302
MAR-TRE-66ac689e-89
0.302
MAR-TRE-be9ff7d2-46
0.302
MAR-TRE-9d18ae8c-14
0.301
MAK-UNK-de8f6d00-7
0.301
MAR-TRE-a9136c7b-9
0.300
MAR-TRE-799db12b-6
0.300
MAR-TRE-c317dd82-56
0.300
MAR-TRE-799db12b-43
0.299
MAR-TRE-c317dd82-59
0.299
MAR-TRE-c317dd82-16
0.299
MAR-TRE-4f781e27-48
0.299
MAR-TRE-be9ff7d2-36
0.299
MAR-TRE-92684b97-55
0.298
MAR-TRE-9d18ae8c-35
0.298
MAK-UNK-de8f6d00-8
0.297
MAR-TRE-799db12b-25
0.296
MAR-TRE-66ac689e-21
0.295
MAR-TRE-92684b97-78
0.294
MAR-TRE-66ac689e-30
0.293
MAR-TRE-e82e6c98-80
0.292
MAR-TRE-66ac689e-29
0.292
MAR-TRE-799db12b-20
0.290
MAR-TRE-66ac689e-26
0.290
MAR-TRE-92684b97-6
0.290
MAR-TRE-799db12b-14
0.290
MAR-TRE-e82e6c98-38
0.289
MAR-TRE-66ac689e-25
0.289
MAR-TRE-8190bb11-4
0.289
MAR-TRE-799db12b-2
0.289
MAR-TRE-799db12b-39
0.287
MAR-TRE-9d18ae8c-2
0.287
NIM-UNI-310206f0-20
0.287
MAR-TRE-a9136c7b-10
0.287
MAR-TRE-a9136c7b-11
0.286
MAR-TRE-be9ff7d2-83
0.286
MAR-TRE-e82e6c98-83
0.286
MAR-TRE-a9136c7b-65
0.286
MAR-TRE-799db12b-72
0.286
MAR-TRE-66ac689e-46
0.286
MAR-TRE-dab8f6ea-49
0.286
MAR-TRE-4f781e27-2
0.286
MAK-UNK-de8f6d00-6
0.284
MAR-TRE-dab8f6ea-15
0.284
MAR-TRE-66ac689e-43
0.284
MAR-TRE-be9ff7d2-94
0.284
MAK-UNK-de8f6d00-1
0.283
MAR-TRE-a9136c7b-99
0.283
MAR-TRE-8190bb11-100
0.283
MAR-TRE-799db12b-74
0.283
MAR-TRE-e82e6c98-65
0.283
MAR-TRE-799db12b-89
0.281
MAR-TRE-c317dd82-42
0.281
MAR-TRE-c317dd82-90
0.281