Molecular Properties | |
SMILES: | O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1 |
MW: | 262.118 |
Fraction sp3: | 0.46 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 4 |
TPSA: | 72.8 |
cLogP: | 0.3491 |
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
JAG-SYN-9c2cd0bd-9
0.636
JAG-SYN-9c2cd0bd-8
0.632
BEN-DND-031a96cc-5
0.590
BEN-DND-031a96cc-4
0.590
JAG-SYN-9c2cd0bd-3
0.569
MAR-TRE-6a44bbf2-86
0.569
LON-WEI-120e5cf5-15
0.569
JAG-SYN-9c2cd0bd-4
0.552
JAG-SYN-9c2cd0bd-7
0.525
BEN-DND-031a96cc-3
0.452
BEN-DND-031a96cc-2
0.446
BEN-DND-031a96cc-1
0.442
LON-WEI-120e5cf5-20
0.394
AAR-POS-0daf6b7e-32
0.381
MAR-TRE-3e4e6814-54
0.375
JAG-SYN-9c2cd0bd-5
0.371
LON-WEI-120e5cf5-11
0.366
LON-WEI-120e5cf5-10
0.362
LON-WEI-120e5cf5-19
0.351
WIL-LEE-23e8b574-6
0.344
MAR-TRE-d0525fbf-90
0.338
BEN-DND-031a96cc-7
0.333
MAR-TRE-7f7bb9f0-26
0.333
KEI-TRE-d5e2018a-38
0.329
MAK-UNK-5d2caa6f-20
0.329
TAT-ENA-80bfd3e5-23
0.328
SAD-SAT-6b5a89f0-8
0.327
LON-WEI-120e5cf5-4
0.321
AHN-SAT-de2502ba-7
0.318
AAR-POS-0daf6b7e-44
0.317
GIA-UNK-5ec6c2b8-3
0.312
DRA-CSI-0a78d9ba-1
0.312
GIA-UNK-3f36037a-2
0.309
MAR-TRE-04c86cea-46
0.309
AAR-POS-0daf6b7e-6
0.306
MAR-TRE-6a44bbf2-15
0.306
ANU-UNK-2781581f-2
0.305
AAR-UNI-c25c2f1e-75
0.304
SAD-SAT-2fd372d1-8
0.303
KEI-TRE-d5e2018a-73
0.302
LON-WEI-120e5cf5-12
0.300
CHR-SOS-7098f804-9
0.298
MAR-TRE-2fd8122f-29
0.298
MAR-TRE-2fd8122f-19
0.298
LON-WEI-120e5cf5-16
0.297
DRA-CSI-0a78d9ba-5
0.297
LON-WEI-120e5cf5-1
0.295
AAR-POS-5507155c-2
0.295
AAR-POS-f650c5f2-4
0.295
LON-WEI-120e5cf5-17
0.295
MAK-UNK-3d7e3904-2
0.295
LON-WEI-120e5cf5-2
0.294
MAR-TRE-14ce9fd6-61
0.292
DAN-MCD-e5161b06-1
0.291
DAN-MCD-a37c31cb-1
0.291
DAN-MCD-68a9aade-1
0.291
GIA-UNK-3f36037a-7
0.290
JAG-SYN-9c2cd0bd-15
0.290
LON-WEI-120e5cf5-3
0.289
LON-WEI-120e5cf5-9
0.287
SAD-SAT-7d5528d9-7
0.287
MAR-TRE-74c6519b-66
0.287
MED-COV-4280ac29-17
0.286
RED-SAT-26a928c9-1
0.286
ANU-UNK-2781581f-1
0.286
MAR-TRE-3159af1a-24
0.284
MAR-TRE-fd17a9b8-56
0.284
MAX-MCD-16e3709a-1
0.283
DRA-CSI-0a78d9ba-12
0.283
DRA-CSI-0a78d9ba-13
0.283
AAR-POS-d2a4d1df-11
0.281
BEN-DND-031a96cc-6
0.281
JAG-SYN-9c2cd0bd-6
0.280
LON-WEI-120e5cf5-6
0.280
BEN-DND-031a96cc-8
0.279
GIA-UNK-5ec6c2b8-5
0.279
MAK-UNK-3d7e3904-3
0.278
ZAC-WAB-0847d168-1
0.278
MAR-TRE-e86a56b5-66
0.278
LON-WEI-120e5cf5-14
0.277
MAR-TRE-2fd8122f-27
0.275
MAK-UNK-10799360-24
0.275
CLI-UNI-032f7715-2
0.274
MAK-UNK-a7992eb3-7
0.274
MAK-UNK-c97f7c8f-2
0.273
MAR-TRE-3159af1a-84
0.273
SIM-SYN-a98e6a07-2
0.272
WIL-UNI-5578df48-6
0.271
AAR-UNI-c25c2f1e-21
0.271
MAR-TRE-9d18ae8c-34
0.271
JOH-SUS-bab12148-1
0.270
MAK-UNK-10799360-25
0.270
AAR-UNI-c25c2f1e-45
0.269
MAR-TRE-2fd8122f-33
0.269
MAR-TRE-2fd8122f-13
0.268
AAR-UNI-c25c2f1e-3
0.268
AAR-UNI-c25c2f1e-93
0.267
MAR-TRE-f6f5f473-87
0.267
MAR-TRE-9c797165-80
0.267
LON-WEI-120e5cf5-21
0.266