Molecular Properties | |
SMILES: | Cn1c(=O)[nH]cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c1=O |
MW: | 490.14 |
Fraction sp3: | 0.23 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 97.29 |
cLogP: | 3.42 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
NIR-THE-5be8b355-1
NIR-THE-5be8b355-1
0.741
ALP-POS-a0a4abd7-8
0.718
ALP-POS-a0a4abd7-6
0.711
ALP-POS-a0a4abd7-9
0.678
ALP-POS-6d96567b-2
0.617
VLA-UNK-5c5a631c-2
0.488
MAK-UNK-83e0a0b4-3
0.481
VLA-UNK-5c5a631c-1
0.477
ALP-UNI-44c99a80-2
0.450
RAL-THA-05e671eb-3
0.449
DAR-DIA-5ff57136-13
0.448
VLA-UNK-4b5c0188-1
0.448
ALP-UNI-44c99a80-3
0.442
DAR-DIA-5ff57136-17
0.438
VLA-UCB-05e51b3f-4
0.434
VLA-UCB-50c39ae8-1
0.434
MAK-UNK-83e0a0b4-4
0.432
VLA-UCB-34f3ed0c-20
0.426
VLA-UCB-05e51b3f-9
0.424
VLA-UCB-50c39ae8-6
0.424
MAK-UNK-3875bbc8-2
0.418
WIL-UCB-7ba4ac3a-2
0.418
BEN-DND-d1eb1f41-17
0.413
JOH-UNI-ea72002d-1
0.408
PET-UNK-064639eb-3
0.405
PET-UNK-064639eb-6
0.405
VLA-UNK-5c5a631c-3
0.403
DAR-DIA-5ff57136-19
0.403
JOH-UNI-ea72002d-7
0.400
VLA-UCB-50c39ae8-4
0.399
VLA-UCB-05e51b3f-7
0.399
MAT-POS-090737b9-1
0.398
VLA-UCB-50c39ae8-7
0.398
VLA-UCB-05e51b3f-10
0.398
VLA-UCB-34f3ed0c-19
0.397
DAR-DIA-5ff57136-14
0.395
DAR-DIA-5ff57136-18
0.395
JOH-UNI-ea72002d-6
0.394
MAT-POS-9db1e783-3
0.393
DAR-DIA-5ff57136-9
0.393
DAR-DIA-5ff57136-11
0.389
DAR-DIA-5ff57136-15
0.389
DAR-DIA-5ff57136-16
0.389
MAK-UNK-3875bbc8-3
0.388
VLA-UCB-34f3ed0c-1
0.386
JOH-UNI-21fd6073-3
0.377
DAR-DIA-5ff57136-10
0.376
ALP-POS-a0a4abd7-3
0.375
DAR-DIA-5ff57136-12
0.374
JOH-UNI-21fd6073-4
0.372
MAK-UNK-3875bbc8-1
0.365
RAL-THA-05e671eb-10
0.359
ALP-POS-fe871b40-9
0.359
ALP-POS-d91e0300-1
0.359
MAT-POS-a13804f0-2
0.359
MAT-POS-a13804f0-3
0.359
RAL-THA-05e671eb-12
0.354
RAL-THA-05e671eb-11
0.352
ALP-UNI-3735e77e-3
0.352
PET-UNK-064639eb-2
0.351
PET-UNK-064639eb-5
0.351
RYA-UNI-6d7114fd-1
0.349
ALP-POS-869ac754-1
0.349
RAL-THA-05e671eb-2
0.349
JOH-UNI-21fd6073-2
0.349
ALF-EVA-5b152d2f-4
0.349
RAL-THA-05e671eb-9
0.349
WEN-TEX-cd7d53aa-1
0.348
VLA-UCB-1dbca3b4-15
0.346
MAT-POS-f7918075-1
0.346
MAT-POS-b3e365b9-2
0.346
MAT-POS-b3e365b9-1
0.346
CHE-UNK-1fcbaeee-2
0.343
NAU-LAT-4ce8bf23-2
0.341
ALF-EVA-a24cc7ce-2
0.339
RAL-THA-05e671eb-13
0.336
RAL-THA-05e671eb-14
0.336
NIR-THE-af15c15d-1
0.336
CHE-UNK-1fcbaeee-3
0.336
WEN-TEX-0031cf67-1
0.333
RAL-THA-05e671eb-15
0.333
ALF-EVA-5b152d2f-6
0.333
DAR-DIA-6a508060-1
0.333
ALP-UNI-44c99a80-1
0.331
PET-UNK-f860268d-1
0.329
PET-UNK-f860268d-4
0.329
LAU-MED-88a3970a-17
0.328
LAU-MED-88a3970a-18
0.328
FRA-DIA-a1f3a927-1
0.328
NIR-WEI-acbd6416-2
0.328
ALP-UNI-44c99a80-4
0.328
JOH-UNI-21fd6073-1
0.327
LAU-MED-88a3970a-13
0.326
LAU-MED-88a3970a-14
0.326
MAT-POS-e69ad64a-1
0.326
JOH-UNI-a38a7bdd-2
0.325
VLA-UCB-05e51b3f-17
0.325
MAK-UNK-83e0a0b4-2
0.325
PET-UNK-f860268d-3
0.324
PET-UNK-f860268d-6
0.324