Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2c(C3CN(C(C)=O)Cc4ccccc43)cc(C#N)cc12 |
MW: | 400.482 |
Fraction sp3: | 0.29 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 88.99 |
cLogP: | 3.21218 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-caba39e3-5
0.610
DAR-DIA-caba39e3-6
0.610
DAR-DIA-caba39e3-4
0.592
NIR-THE-c331be7a-3
0.477
PAT-UNK-b2d83456-5
0.460
JOH-MSK-d60b0211-1
0.460
ROB-UNI-b2e39629-7
0.423
DOU-UNK-b5326f8f-14
0.400
GAB-REV-4a4e2ff3-13
0.391
NIR-THE-0d6461ce-2
0.376
MAT-GIT-deadff56-1
0.375
JOH-MEM-4bb7e4cc-1
0.375
DUN-NEW-f8ce3686-12
0.375
DAR-DIA-caba39e3-11
0.367
PAT-UNK-b2d83456-4
0.352
NIR-THE-0d6461ce-3
0.348
MIH-UNI-e573136b-9
0.343
NIR-THE-c331be7a-4
0.343
NAU-LAT-f723e322-2
0.342
GAB-REV-4a4e2ff3-21
0.339
MAK-UNK-be5ffcbc-9
0.337
NIR-THE-c331be7a-2
0.337
NAU-LAT-81109c57-3
0.336
JOK-SYG-b9f02a42-1
0.336
GAB-REV-4a4e2ff3-16
0.336
MAK-UNK-10799360-31
0.333
CAL-AMP-9edebd8f-1
0.333
DUN-NEW-f8ce3686-11
0.333
DUN-NEW-f8ce3686-21
0.333
MAK-UNK-ec98eaf6-33
0.333
ELE-IMP-dfb36048-2
0.333
DUN-NEW-f8ce3686-10
0.333
DAR-DIA-fb20be43-15
0.333
DAR-DIA-caba39e3-3
0.333
DAR-DIA-caba39e3-12
0.333
DUN-NEW-f8ce3686-24
0.333
NAU-LAT-81109c57-6
0.333
HAN-NEW-5f56c3bc-4
0.331
JOK-SYG-b9f02a42-2
0.330
MAK-UNK-be5ffcbc-6
0.330
TAM-UNI-d1c3dd9f-11
0.328
MAK-UNK-ec98eaf6-47
0.328
TAM-UNI-c140e31a-16
0.327
NAU-LAT-81109c57-5
0.327
MAK-UNK-be5ffcbc-2
0.327
BEN-DND-362d364a-8
0.327
ROB-UNI-b2e39629-4
0.327
FRA-DIA-8640f307-2
0.326
NAU-LAT-30527ac5-6
0.325
GAB-REV-4a4e2ff3-18
0.325
ASH-UNK-40b46b30-7
0.325
TAM-UNI-d1c3dd9f-10
0.325
GAB-REV-4a4e2ff3-8
0.324
NAU-LAT-f723e322-1
0.321
DAR-DIA-fb20be43-11
0.321
STU-CHA-bc0a9883-1
0.321
JOK-SYG-302da050-1
0.321
JAN-GHE-6413aaf8-5
0.321
SAM-UNK-903735bd-1
0.321
PAU-WEI-b9b69149-7
0.320
NIR-THE-c331be7a-6
0.317
HAN-NEW-5f56c3bc-2
0.317
JOK-SYG-b9f02a42-3
0.316
SAN-PRS-3c4a6997-2
0.316
GAB-REV-4a4e2ff3-14
0.315
MAK-UNK-ec98eaf6-8
0.315
ELE-IMP-dfb36048-1
0.314
TAM-UNI-c140e31a-15
0.314
SAM-UNK-903735bd-2
0.314
SIM-DEM-265738e1-1
0.314
PET-SGC-f818f65b-1
0.314
MED-COV-4280ac29-21
0.314
DAR-DIA-fb20be43-14
0.313
MAK-UNK-be5ffcbc-4
0.312
MAK-UNK-ec98eaf6-34
0.311
ROB-UNI-b2e39629-6
0.311
GAB-REV-4a4e2ff3-15
0.310
MAK-UNK-be5ffcbc-5
0.310
MAK-UNK-ec98eaf6-41
0.310
LON-WEI-af038623-6
0.309
REN-UFA-aaaed2d6-5
0.309
JOK-SYG-b7365cd7-1
0.308
DAR-DIA-caba39e3-9
0.307
WAR-XCH-e55cba98-5
0.306
GAB-REV-4a4e2ff3-6
0.306
DAR-DIA-caba39e3-8
0.306
DAR-DIA-caba39e3-7
0.306
NAU-LAT-0543f7f2-3
0.305
NAU-LAT-30527ac5-5
0.305
WIL-LEE-1f71e281-6
0.305
PAU-WEI-b9b69149-8
0.304
WAR-XCH-e55cba98-2
0.303
SAN-PRS-3c4a6997-1
0.303
TAM-UNI-c140e31a-3
0.303
MAK-UNK-ec98eaf6-54
0.302
TAM-UNI-c140e31a-2
0.301
NAU-LAT-30527ac5-4
0.301
AAR-POS-0daf6b7e-14
0.300
GAB-REV-4a4e2ff3-3
0.299
JOH-CHE-3504ac3d-2
0.298