Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12 |
MW: | 312.373 |
Fraction sp3: | 0.35 |
HBA: | 3 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 97.78 |
cLogP: | 1.91528 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
ROB-UNI-b2e39629-6
0.662
JOK-SYG-b7365cd7-1
0.532
JOH-MSK-d60b0211-1
0.494
PAT-UNK-b2d83456-5
0.494
ROB-UNI-b2e39629-8
0.494
JOH-MEM-4bb7e4cc-1
0.486
MAT-GIT-deadff56-1
0.486
DUN-NEW-f8ce3686-12
0.486
MAK-UNK-be5ffcbc-5
0.448
FRA-DIA-8640f307-2
0.427
JOH-MSK-2d8052dc-1
0.423
HAN-NEW-5f56c3bc-2
0.420
MAK-UNK-be5ffcbc-9
0.416
BEN-DND-362d364a-8
0.415
TAM-UNI-c140e31a-15
0.415
SAM-UNK-903735bd-2
0.415
PET-SGC-f818f65b-1
0.415
ROB-UNI-b2e39629-4
0.415
ELE-IMP-dfb36048-1
0.415
SIM-DEM-265738e1-1
0.415
WIL-LEE-1f71e281-6
0.402
NAU-LAT-f723e322-2
0.396
SAN-PRS-3c4a6997-1
0.390
SAM-UNK-903735bd-1
0.386
ASH-UNK-40b46b30-5
0.386
MAK-UNK-be5ffcbc-6
0.384
MAK-UNK-be5ffcbc-2
0.379
GAB-REV-4a4e2ff3-13
0.379
NAU-LAT-81109c57-5
0.378
MAR-UCB-195bc32d-16
0.377
JOH-MSK-a63bdd1d-4
0.377
ROB-UNI-b2e39629-10
0.375
GAB-REV-4a4e2ff3-8
0.374
DUN-NEW-f8ce3686-10
0.373
CAL-AMP-9edebd8f-1
0.373
ELE-IMP-dfb36048-2
0.373
JOK-SYG-b9f02a42-1
0.372
AAR-POS-d2a4d1df-2
0.372
LON-WEI-af038623-6
0.371
GAB-REV-4a4e2ff3-6
0.367
JOK-SYG-b9f02a42-2
0.365
GAB-REV-4a4e2ff3-14
0.364
ALE-ACE-2610ee4d-1
0.362
MAR-UCB-195bc32d-21
0.362
JOH-MSK-35a8745a-1
0.362
MAK-UNK-be5ffcbc-4
0.360
TAM-UNI-c140e31a-2
0.359
DUN-NEW-f8ce3686-21
0.357
MED-COV-4280ac29-21
0.357
DUN-NEW-f8ce3686-11
0.356
SAN-PRS-3c4a6997-2
0.355
JOH-CHE-3504ac3d-2
0.355
SCO-VAN-260d9628-5
0.354
TAM-UNI-c140e31a-22
0.353
MAT-GIT-deadff56-2
0.349
GAB-REV-4a4e2ff3-21
0.348
NIR-THE-0d6461ce-2
0.347
PET-SGC-708ec5d8-1
0.345
NAU-LAT-81109c57-3
0.344
JOH-MSK-a63bdd1d-1
0.341
JOH-MSK-a63bdd1d-5
0.341
DAR-DIA-fb20be43-11
0.340
NAU-LAT-f723e322-1
0.340
JOK-SYG-302da050-1
0.340
NAU-LAT-81109c57-6
0.340
STU-CHA-bc0a9883-1
0.340
DAR-DIA-fb20be43-15
0.340
GAB-REV-4a4e2ff3-3
0.340
GAB-REV-4a4e2ff3-15
0.340
MAK-UNK-ec98eaf6-33
0.340
PAU-WEI-f734c343-1
0.340
GAB-REV-4a4e2ff3-19
0.337
PAU-WEI-b9b69149-7
0.337
GAB-REV-4a4e2ff3-17
0.337
PAT-UNK-b2d83456-4
0.333
JOK-SYG-b9f02a42-3
0.333
GAB-REV-4a4e2ff3-2
0.333
PAU-WEI-b9b69149-8
0.330
MAK-UNK-ec98eaf6-8
0.330
NIR-THE-0d6461ce-3
0.330
DAR-DIA-fb20be43-14
0.330
ASH-UNK-40b46b30-7
0.330
FRA-DIA-8640f307-1
0.328
GAB-REV-4a4e2ff3-7
0.327
MAT-GIT-deadff56-3
0.326
ROB-UNI-b2e39629-5
0.326
MAR-TRE-c317dd82-56
0.326
DAR-DIA-caba39e3-5
0.324
DAR-DIA-caba39e3-6
0.324
GAB-REV-4a4e2ff3-1
0.324
FRA-DIA-8640f307-3
0.322
WAR-XCH-e55cba98-5
0.321
GAB-REV-4a4e2ff3-9
0.320
WAR-XCH-e55cba98-3
0.320
GAB-REV-4a4e2ff3-11
0.320
NAU-LAT-30527ac5-5
0.320
PET-SGC-1c3a473d-1
0.320
NAU-LAT-0543f7f2-3
0.320
GAB-REV-4a4e2ff3-5
0.320
TAM-UNI-c140e31a-16
0.319