Molecular Properties | |
SMILES: | C=CC(=O)N1CC(NCc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1 |
MW: | 391.475 |
Fraction sp3: | 0.27 |
HBA: | 3 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 93.02 |
cLogP: | 1.9549 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
JAN-GHE-6413aaf8-4
0.723
JAN-GHE-6413aaf8-1
0.677
JAN-GHE-6413aaf8-3
0.639
JAN-GHE-6413aaf8-10
0.611
JAN-GHE-6413aaf8-5
0.480
JAN-GHE-6413aaf8-8
0.454
JAN-GHE-6413aaf8-6
0.441
JAN-GHE-6413aaf8-7
0.433
DUN-NEW-f8ce3686-21
0.432
DUN-NEW-f8ce3686-24
0.423
PAT-UNK-b2d83456-4
0.420
MAK-UNK-ec98eaf6-47
0.413
DUN-NEW-f8ce3686-11
0.398
JAN-GHE-c863d918-1
0.385
JAN-GHE-6413aaf8-9
0.369
HAN-NEW-5f56c3bc-4
0.353
DUN-NEW-f8ce3686-10
0.347
ELE-IMP-dfb36048-2
0.347
CAL-AMP-9edebd8f-1
0.347
ELE-IMP-dfb36048-5
0.316
TAM-UNI-c140e31a-16
0.315
PAU-WEI-b9b69149-7
0.309
JAN-GHE-bf40f168-10
0.306
MAR-TRE-4f781e27-23
0.306
PAU-WEI-b9b69149-9
0.305
PAU-WEI-b9b69149-8
0.304
MED-COV-4280ac29-21
0.303
PAU-WEI-f734c343-1
0.301
MAK-UNK-ec98eaf6-41
0.299
NIR-THE-0d6461ce-2
0.293
MAK-UNK-ec98eaf6-8
0.283
MAK-UNK-ec98eaf6-54
0.282
NIR-THE-c331be7a-3
0.281
MAK-UNK-ec98eaf6-55
0.280
MAK-UNK-ec98eaf6-56
0.279
RAM-SYN-2a37ce6c-3
0.277
NAU-LAT-f723e322-1
0.276
DAR-DIA-fb20be43-11
0.276
JOK-SYG-302da050-1
0.276
STU-CHA-bc0a9883-1
0.276
NAU-LAT-81109c57-6
0.276
JOK-SYG-b9f02a42-3
0.273
NAU-LAT-30527ac5-6
0.272
NIR-THE-0d6461ce-3
0.269
DAR-DIA-fb20be43-14
0.269
JOK-SYG-b9f02a42-1
0.269
DAR-DIA-caba39e3-6
0.268
DAR-DIA-fb20be43-15
0.265
DAR-DIA-caba39e3-4
0.262
NAU-LAT-30527ac5-4
0.260
JOH-MSK-2d8052dc-1
0.260
PAT-UNK-b2d83456-5
0.259
JOH-MSK-d60b0211-1
0.259
DAR-DIA-caba39e3-5
0.258
MAK-UNK-be5ffcbc-2
0.257
GAB-REV-4a4e2ff3-15
0.256
MAK-UNK-ec98eaf6-33
0.256
ANT-OPE-b90194ad-1
0.256
WAR-XCH-72a8c209-10
0.254
JOK-SYG-b9f02a42-2
0.254
SAM-UNK-903735bd-1
0.252
ASH-UNK-40b46b30-5
0.252
NAU-LAT-f723e322-2
0.252
MAK-UNK-10799360-31
0.252
MAK-UNK-10572812-12
0.248
JAN-GHE-bf40f168-3
0.248
MAK-UNK-10dfa458-15
0.248
NAU-LAT-81109c57-7
0.248
ORN-MSD-5b974918-1
0.248
MAR-TRE-be9ff7d2-39
0.248
MAK-UNK-be5ffcbc-6
0.248
JAN-GHE-bf40f168-8
0.246
AAR-UNI-c25c2f1e-72
0.246
TAM-UNI-c140e31a-2
0.246
WIL-LEE-1f71e281-6
0.245
MAK-UNK-be5ffcbc-4
0.243
ROB-UNI-b2e39629-4
0.243
BEN-DND-362d364a-8
0.243
ELE-IMP-dfb36048-1
0.243
SAM-UNK-903735bd-2
0.243
TAM-UNI-c140e31a-15
0.243
PET-SGC-f818f65b-1
0.243
SIM-DEM-265738e1-1
0.243
PET-SGC-1c3a473d-1
0.242
NAU-LAT-0543f7f2-3
0.242
NAU-LAT-30527ac5-5
0.242
LON-WEI-af038623-6
0.241
MAK-UNK-ec98eaf6-34
0.238
SAN-PRS-3c4a6997-2
0.238
SAD-SAT-f25ee457-5
0.237
JOO-IND-6372a4f3-4
0.236
MAK-UNK-be5ffcbc-9
0.236
GAB-REV-4a4e2ff3-3
0.236
GAB-REV-4a4e2ff3-4
0.234
WAR-XCH-e55cba98-3
0.234
HAN-NEW-5f56c3bc-2
0.234
TIM-UNK-6bd61028-1
0.232
SHR-UNK-cde60afe-1
0.229
AAR-UNI-c25c2f1e-73
0.229
JOK-SYG-b7365cd7-1
0.228