Molecular Properties | |
SMILES: | Cc1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c[nH]c1=O |
MW: | 473.15 |
Fraction sp3: | 0.22 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 75.29 |
cLogP: | 5.03 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
NIR-THE-5be8b355-1
NIR-THE-5be8b355-1
0.721
ALP-POS-a0a4abd7-6
0.705
ALP-POS-a0a4abd7-7
0.678
ALP-POS-a0a4abd7-8
0.669
ALP-POS-6d96567b-2
0.624
VLA-UNK-5c5a631c-2
0.517
MAK-UNK-83e0a0b4-3
0.484
VLA-UNK-5c5a631c-1
0.480
DAR-DIA-5ff57136-13
0.475
VLA-UNK-4b5c0188-1
0.475
ALP-UNI-44c99a80-2
0.464
ALP-UNI-44c99a80-3
0.456
RAL-THA-05e671eb-3
0.452
DAR-DIA-5ff57136-17
0.452
VLA-UCB-50c39ae8-1
0.449
VLA-UCB-05e51b3f-4
0.449
MAK-UNK-83e0a0b4-4
0.444
VLA-UCB-05e51b3f-9
0.438
VLA-UCB-50c39ae8-6
0.438
MAK-UNK-3875bbc8-2
0.432
WIL-UCB-7ba4ac3a-2
0.432
VLA-UCB-34f3ed0c-19
0.421
VLA-UCB-34f3ed0c-20
0.417
JOH-UNI-ea72002d-6
0.417
VLA-UNK-5c5a631c-3
0.416
DAR-DIA-5ff57136-19
0.415
BEN-DND-d1eb1f41-17
0.415
DAR-DIA-5ff57136-15
0.413
VLA-UCB-05e51b3f-10
0.411
VLA-UCB-50c39ae8-7
0.411
MAT-POS-090737b9-1
0.411
JOH-UNI-ea72002d-1
0.409
DAR-DIA-5ff57136-14
0.408
PET-UNK-064639eb-3
0.407
PET-UNK-064639eb-6
0.407
DAR-DIA-5ff57136-9
0.405
MAT-POS-9db1e783-3
0.405
DAR-DIA-5ff57136-11
0.402
DAR-DIA-5ff57136-16
0.402
JOH-UNI-ea72002d-7
0.402
VLA-UCB-34f3ed0c-1
0.398
DAR-DIA-5ff57136-18
0.397
MAK-UNK-3875bbc8-3
0.390
VLA-UCB-05e51b3f-7
0.390
VLA-UCB-50c39ae8-4
0.390
JOH-UNI-21fd6073-3
0.389
MAK-UNK-3875bbc8-1
0.388
DAR-DIA-5ff57136-10
0.388
DAR-DIA-5ff57136-12
0.375
RAL-THA-05e671eb-9
0.371
RAL-THA-05e671eb-12
0.366
JOH-UNI-21fd6073-4
0.363
ALP-POS-a0a4abd7-5
0.362
JOH-UNI-21fd6073-2
0.359
CHE-UNK-1fcbaeee-3
0.356
CHE-UNK-1fcbaeee-2
0.353
NAU-LAT-4ce8bf23-2
0.352
ALP-UNI-3735e77e-3
0.352
RAL-THA-05e671eb-11
0.352
ALF-EVA-a24cc7ce-2
0.350
ALP-POS-869ac754-1
0.350
RAL-THA-05e671eb-2
0.350
RYA-UNI-6d7114fd-1
0.350
ALP-POS-fe871b40-9
0.349
RAL-THA-05e671eb-10
0.349
MAT-POS-a13804f0-3
0.349
MAT-POS-a13804f0-2
0.349
ALP-POS-d91e0300-1
0.349
WEN-TEX-cd7d53aa-1
0.348
MAT-POS-b3e365b9-2
0.347
MAT-POS-b3e365b9-1
0.347
MAT-POS-f7918075-1
0.347
VLA-UCB-1dbca3b4-15
0.347
NIR-THE-af15c15d-1
0.346
MAK-UNK-83e0a0b4-2
0.342
ALP-UNI-44c99a80-1
0.341
PET-UNK-064639eb-2
0.341
PET-UNK-064639eb-5
0.341
ALP-UNI-44c99a80-4
0.339
VLA-UCB-05e51b3f-17
0.336
JOH-UNI-a38a7bdd-2
0.336
RAL-THA-05e671eb-13
0.336
ADA-UCB-dc2b944c-10
0.336
RAL-THA-05e671eb-14
0.336
MAT-POS-e69ad64a-1
0.336
JOH-UNI-21fd6073-1
0.336
WEN-TEX-0031cf67-1
0.333
DAR-DIA-6a508060-1
0.333
NIR-THE-47736cde-1
0.333
RAL-THA-05e671eb-15
0.333
MAT-POS-e69ad64a-2
0.333
ALF-EVA-5b152d2f-6
0.333
NIR-THE-47736cde-2
0.333
RAL-THA-05e671eb-26
0.333
DAR-DIA-b4e9dd8d-6
0.331
DAR-DIA-b4e9dd8d-3
0.331
DAR-DIA-b4e9dd8d-1
0.331
NIR-THE-2069301b-1
0.331
BEN-DND-d1eb1f41-12
0.331
NIR-WEI-acbd6416-2
0.328