Molecular Properties | |
SMILES: | COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1 |
MW: | 406.914 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 77.67 |
cLogP: | 1.7381 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
JOK-SYG-302da050-1
0.716
STU-CHA-bc0a9883-1
0.716
DAR-DIA-fb20be43-11
0.716
DAR-DIA-fb20be43-15
0.716
NAU-LAT-f723e322-1
0.716
JOK-SYG-b9f02a42-3
0.706
JOK-SYG-b9f02a42-1
0.690
JOK-SYG-b9f02a42-2
0.674
DUN-NEW-f8ce3686-24
0.616
PAT-UNK-b2d83456-5
0.557
JOH-MSK-d60b0211-1
0.557
NAU-LAT-f723e322-2
0.538
NIR-THE-0d6461ce-2
0.500
DAR-DIA-fb20be43-13
0.500
NIR-THE-0d6461ce-3
0.495
NAU-LAT-81109c57-6
0.495
PAT-UNK-b2d83456-4
0.494
MAK-UNK-be5ffcbc-2
0.494
MAK-UNK-be5ffcbc-4
0.489
SAM-UNK-903735bd-1
0.484
JOK-SYG-302da050-2
0.478
JAN-GHE-6413aaf8-5
0.463
DAR-DIA-caba39e3-4
0.462
DAR-DIA-fb20be43-7
0.444
TAM-UNI-d1c3dd9f-20
0.442
TAM-UNI-d1c3dd9f-19
0.433
MED-COV-4280ac29-21
0.417
GAB-REV-4a4e2ff3-6
0.417
MAK-UNK-ec98eaf6-33
0.416
DAR-DIA-fb20be43-5
0.413
PAU-WEI-f734c343-1
0.411
MED-COV-4280ac29-37
0.411
SAD-SAT-65574d3f-10
0.407
BEN-VAN-d8fd1356-22
0.407
DUN-NEW-f8ce3686-11
0.406
DAR-DIA-fb20be43-10
0.404
PAU-WEI-b9b69149-7
0.394
DAR-DIA-fb20be43-18
0.392
MAK-UNK-be5ffcbc-6
0.389
BEN-VAN-d8fd1356-21
0.389
PAU-WEI-b9b69149-8
0.387
MAK-UNK-ec98eaf6-34
0.387
ALE-ACE-2610ee4d-1
0.386
MAK-UNK-be5ffcbc-9
0.386
MAR-UCB-195bc32d-21
0.386
JOH-MSK-35a8745a-1
0.386
DRR-IMP-38dce17f-8
0.385
SEL-UNI-cd366922-8
0.382
DAR-DIA-caba39e3-6
0.382
HAN-NEW-5f56c3bc-4
0.382
DUN-NEW-f8ce3686-21
0.380
GAB-REV-4a4e2ff3-8
0.380
WIL-LEE-1f71e281-6
0.376
PAU-WEI-b9b69149-9
0.374
SCO-VAN-260d9628-6
0.374
TAM-UNI-c140e31a-15
0.372
SIM-DEM-265738e1-1
0.372
PET-SGC-f818f65b-1
0.372
ELE-IMP-dfb36048-1
0.372
BEN-DND-362d364a-8
0.372
ROB-UNI-b2e39629-4
0.372
TAM-UNI-d1c3dd9f-17
0.372
SAM-UNK-903735bd-2
0.372
ROB-UNI-b2e39629-6
0.370
DAR-DIA-caba39e3-5
0.369
JOO-PER-d7ab4f65-1
0.369
MAK-UNK-ec98eaf6-47
0.368
TAM-UNI-c140e31a-2
0.366
JOK-SYG-b7365cd7-1
0.365
HAN-NEW-5f56c3bc-2
0.362
NEH-REV-107bcf72-5
0.360
TAM-UNI-d1c3dd9f-18
0.358
STU-CHA-6cae54d3-1
0.356
MAK-UNK-10572812-12
0.353
JOH-MSK-a63bdd1d-1
0.352
BEN-VAN-d8fd1356-23
0.351
ASH-UNK-40b46b30-5
0.350
LON-WEI-af038623-6
0.350
MAK-UNK-be5ffcbc-5
0.350
GAB-REV-4a4e2ff3-15
0.349
MAK-UNK-7c9d1431-20
0.349
JAN-GHE-6413aaf8-1
0.349
JOK-SYG-18591e8f-1
0.348
MIH-UNI-e573136b-5
0.348
NIR-THE-c331be7a-3
0.348
GAB-REV-4a4e2ff3-19
0.346
STU-CHA-7b3b91d5-1
0.346
JAN-GHE-6413aaf8-8
0.345
SAD-SAT-5b1897b2-5
0.344
JOH-UNI-27ac80fd-38
0.344
JOH-UNI-27ac80fd-39
0.344
MED-COV-4280ac29-35
0.344
GAB-REV-4a4e2ff3-14
0.343
GAB-REV-4a4e2ff3-21
0.343
MAK-UNK-af83ef51-14
0.343
PET-SGC-1c3a473d-1
0.343
GAB-REV-4a4e2ff3-4
0.342
SAD-SAT-bc31ec01-1
0.341
AAR-POS-d2a4d1df-40
0.341
MED-COV-4280ac29-31
0.341