Molecular Properties | |
SMILES: | CC(=O)NCCc1c2cc(C#N)cc(C(CN(Cc3cc(C)on3)C(=O)NC3CC3)c3nnc(C)s3)c2[nH]c1 |
MW: | 546.22 |
Fraction sp3: | 0.41 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 10 |
TPSA: | 152.83 |
cLogP: | 3.68 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
FRA-DIA-8640f307-1
0.822
FRA-DIA-8640f307-3
0.807
ROB-UNI-b2e39629-7
0.427
FRA-DIA-3f9ae552-3
0.348
PAT-UNK-b2d83456-5
0.341
JOH-MSK-d60b0211-1
0.341
ASH-UNK-40b46b30-5
0.336
MAK-UNK-be5ffcbc-5
0.336
TRY-UNI-9f475305-6
0.333
JOH-MSK-2d8052dc-1
0.326
JOK-SYG-b7365cd7-1
0.325
MAT-GIT-deadff56-1
0.325
JOH-MEM-4bb7e4cc-1
0.325
DUN-NEW-f8ce3686-12
0.325
IFT-SAT-023cfffe-2
0.316
AAR-POS-d2a4d1df-9
0.312
TAM-UNI-c140e31a-22
0.307
ROB-UNI-b2e39629-6
0.305
MAK-UNK-be5ffcbc-9
0.304
WIL-LEE-1f71e281-6
0.300
NIR-THE-0d6461ce-3
0.298
JOH-CHE-3504ac3d-2
0.295
SAM-UNK-903735bd-1
0.294
WAR-XCH-e55cba98-5
0.293
GAB-REV-4a4e2ff3-9
0.292
TRY-UNI-9f475305-7
0.291
NIR-THE-0d6461ce-2
0.290
NAU-LAT-81109c57-5
0.289
MAK-UNK-be5ffcbc-2
0.288
GAB-REV-4a4e2ff3-7
0.288
FRA-DIA-3f9ae552-1
0.286
MAK-UNK-ec98eaf6-33
0.286
NAU-LAT-81109c57-6
0.285
GAB-REV-4a4e2ff3-13
0.284
GAB-REV-4a4e2ff3-2
0.283
NAU-LAT-f723e322-2
0.282
MAK-UNK-be5ffcbc-6
0.280
JOH-MSK-a63bdd1d-1
0.280
TAM-UNI-c140e31a-3
0.279
TRY-UNI-9f475305-8
0.279
HAN-NEW-5f56c3bc-2
0.279
PAU-WEI-f734c343-1
0.279
FRA-DIA-3f9ae552-2
0.279
SAD-SAT-cefd50cc-2
0.278
ASH-UNK-40b46b30-7
0.278
PAU-WEI-b9b69149-7
0.277
DAR-DIA-caba39e3-6
0.277
TAM-UNI-c140e31a-15
0.276
PET-SGC-f818f65b-1
0.276
SIM-DEM-265738e1-1
0.276
SAM-UNK-903735bd-2
0.276
ELE-IMP-dfb36048-1
0.276
DAR-DIA-37454fd7-1
0.276
SAN-PRS-3c4a6997-1
0.276
MAK-UNK-be5ffcbc-4
0.276
JOK-SYG-b9f02a42-2
0.274
GAB-REV-4a4e2ff3-19
0.274
LON-WEI-af038623-6
0.273
WAR-XCH-e55cba98-3
0.273
PAU-WEI-b9b69149-8
0.273
GAB-REV-4a4e2ff3-5
0.272
JOK-SYG-b9f02a42-3
0.272
WAR-XCH-e55cba98-2
0.271
NIR-THE-c331be7a-3
0.271
JOH-MSK-a63bdd1d-6
0.269
JOK-SYG-b9f02a42-1
0.269
MAK-UNK-ec98eaf6-34
0.268
DAR-DIA-caba39e3-5
0.268
JOH-MSK-a63bdd1d-4
0.267
MAR-UCB-195bc32d-16
0.267
GAB-REV-4a4e2ff3-8
0.267
TAM-UNI-c140e31a-2
0.267
NAU-LAT-81109c57-3
0.267
PET-SGC-210d4c30-1
0.267
IFT-SAT-023cfffe-5
0.266
BEN-DND-362d364a-8
0.266
ROB-UNI-b2e39629-4
0.266
PAU-WEI-b9b69149-9
0.265
ALI-DIA-59c2fdb0-7
0.265
NAU-LAT-f723e322-1
0.265
STU-CHA-bc0a9883-1
0.265
JOK-SYG-302da050-1
0.265
DAR-DIA-fb20be43-11
0.265
MAT-GIT-deadff56-3
0.265
AAR-POS-d2a4d1df-2
0.265
MAR-TRE-c317dd82-56
0.264
DUN-NEW-f8ce3686-11
0.264
DAR-DIA-37454fd7-3
0.263
PET-SGC-1c3a473d-1
0.263
DAR-DIA-caba39e3-4
0.262
SIM-SYN-7db9eb24-2
0.262
GAB-REV-4a4e2ff3-6
0.262
GAB-REV-4a4e2ff3-18
0.261
MED-COV-4280ac29-21
0.261
MAR-UCB-195bc32d-21
0.261
ALE-ACE-2610ee4d-1
0.261
JOH-MSK-35a8745a-1
0.261
GAB-REV-4a4e2ff3-21
0.260
TAM-UNI-c140e31a-16
0.260
ALI-DIA-59c2fdb0-9
0.259