Molecular Properties | |
SMILES: | O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1 |
MW: | 290.128 |
Fraction sp3: | 0.43 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 4 |
TPSA: | 89.87 |
cLogP: | 0.3365 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
boron_warhead
heavy metal
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
Si,B,Se atoms
unacceptable atoms
LON-WEI-120e5cf5-15
0.709
MAR-TRE-6a44bbf2-86
0.709
JAG-SYN-9c2cd0bd-14
0.632
JAG-SYN-9c2cd0bd-4
0.603
JAG-SYN-9c2cd0bd-3
0.593
JAG-SYN-9c2cd0bd-7
0.574
JAG-SYN-9c2cd0bd-9
0.550
LON-WEI-120e5cf5-20
0.508
BEN-DND-031a96cc-4
0.493
BEN-DND-031a96cc-5
0.493
BEN-DND-031a96cc-3
0.473
LON-WEI-120e5cf5-10
0.470
BEN-DND-031a96cc-2
0.467
BEN-DND-031a96cc-1
0.462
LON-WEI-120e5cf5-19
0.451
LON-WEI-120e5cf5-11
0.449
MAR-TRE-6a44bbf2-15
0.426
AAR-POS-0daf6b7e-6
0.426
LON-WEI-120e5cf5-4
0.413
LON-WEI-120e5cf5-12
0.408
AAR-POS-0daf6b7e-32
0.406
LON-WEI-120e5cf5-16
0.394
LON-WEI-120e5cf5-1
0.387
LON-WEI-120e5cf5-17
0.387
AAR-POS-f650c5f2-4
0.387
MAK-UNK-3d7e3904-2
0.387
AAR-POS-5507155c-2
0.387
LON-WEI-120e5cf5-3
0.384
LON-WEI-120e5cf5-2
0.378
JAG-SYN-9c2cd0bd-5
0.375
GIA-UNK-3f36037a-2
0.373
LON-WEI-120e5cf5-9
0.369
MAK-UNK-3d7e3904-3
0.368
MAK-UNK-c97f7c8f-2
0.365
AHN-SAT-de2502ba-7
0.364
GIA-UNK-5ec6c2b8-5
0.364
LON-WEI-120e5cf5-14
0.362
MAK-UNK-c97f7c8f-1
0.356
LON-WEI-120e5cf5-21
0.355
MAR-TRE-3e4e6814-54
0.345
MAK-UNK-a7992eb3-8
0.345
LON-WEI-120e5cf5-13
0.342
MAK-UNK-a7992eb3-7
0.341
SAD-SAT-29425be4-29
0.341
LON-WEI-120e5cf5-6
0.341
JAR-IMP-ed466bb3-12
0.337
LON-WEI-120e5cf5-18
0.333
SAD-SAT-6b5a89f0-8
0.333
MAK-UNK-5d2caa6f-20
0.333
MED-COV-4280ac29-17
0.333
SAD-SAT-29425be4-23
0.329
WIL-LEE-23e8b574-6
0.328
SAD-SAT-29425be4-4
0.326
DAN-MCD-68a9aade-1
0.326
DAN-MCD-e5161b06-1
0.326
DAN-MCD-a37c31cb-1
0.326
AAR-POS-0daf6b7e-44
0.323
MAK-UNK-750cfbcc-2
0.323
VIK-SYN-bf9c9ac8-3
0.323
LON-WEI-120e5cf5-5
0.319
MAR-TRE-14ce9fd6-61
0.318
ASH-SAT-43770c7d-7
0.316
JAG-SYN-9c2cd0bd-13
0.315
BEN-DND-031a96cc-6
0.315
MAK-UNK-a7992eb3-9
0.312
AAR-POS-0daf6b7e-5
0.310
SAD-SAT-2fd372d1-8
0.309
AAR-UNI-c25c2f1e-75
0.309
VIK-SYN-9a3d118a-3
0.308
MAR-TRE-d0525fbf-90
0.308
MAK-UNK-69bf97dd-4
0.307
MAK-UNK-a7992eb3-5
0.306
MAK-UNK-69bf97dd-8
0.306
MAR-TRE-7f7bb9f0-26
0.306
SAD-SAT-29425be4-14
0.304
KEI-TRE-d5e2018a-38
0.303
MAK-UNK-69bf97dd-5
0.303
SAD-SAT-29425be4-10
0.303
MAK-UNK-a7992eb3-2
0.303
VIK-SYN-bf9c9ac8-4
0.303
MAR-TRE-6a44bbf2-9
0.303
ZAC-WAB-0847d168-1
0.301
MAR-TRE-a3327163-19
0.300
MAK-UNK-69bf97dd-7
0.299
MAR-TRE-fd17a9b8-65
0.299
GIA-UNK-3f36037a-7
0.297
YOI-UNK-12211982-6
0.296
YOI-UNK-a533afbc-6
0.296
TAT-ENA-80bfd3e5-23
0.296
DRA-CSI-3ab97369-13
0.295
DRA-CSI-13f611db-1
0.295
YOI-UNK-15f562e8-1
0.293
DRA-CSI-7ec17797-1
0.293
SAD-SAT-29425be4-15
0.293
SAD-SAT-29425be4-20
0.293
JAR-IMP-ed466bb3-20
0.292
KEI-TRE-d5e2018a-73
0.292
AAR-UNI-c25c2f1e-33
0.291
SAD-SAT-29425be4-19
0.289
SAD-SAT-29425be4-13
0.289