Molecular Properties | |
SMILES: | C=CC(=O)N1CC(NCc2cccc3c(CC(N)=O)c[nH]c23)C1 |
MW: | 312.373 |
Fraction sp3: | 0.29 |
HBA: | 3 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 91.22 |
cLogP: | 0.6821 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
JAN-GHE-6413aaf8-2
0.611
JAN-GHE-6413aaf8-9
0.595
JAN-GHE-c863d918-1
0.449
JAN-GHE-6413aaf8-4
0.427
JAN-GHE-6413aaf8-5
0.400
JAN-GHE-6413aaf8-7
0.396
JAN-GHE-6413aaf8-8
0.379
JAN-GHE-6413aaf8-1
0.369
JAN-GHE-6413aaf8-6
0.368
JAN-GHE-6413aaf8-3
0.346
DUN-NEW-f8ce3686-21
0.344
DUN-NEW-f8ce3686-24
0.343
JAN-GHE-bf40f168-10
0.340
PAT-UNK-b2d83456-4
0.337
MAK-UNK-ec98eaf6-47
0.324
DUN-NEW-f8ce3686-11
0.316
HAN-NEW-5f56c3bc-4
0.292
TAM-UNI-c140e31a-16
0.284
ELE-IMP-dfb36048-5
0.279
SAD-SAT-c989feaa-7
0.276
ELE-IMP-dfb36048-2
0.274
CAL-AMP-9edebd8f-1
0.274
DUN-NEW-f8ce3686-10
0.274
SAD-SAT-f25ee457-5
0.273
PAU-WEI-b9b69149-7
0.270
PAU-WEI-b9b69149-9
0.267
PAU-WEI-b9b69149-8
0.265
MAT-POS-2db6411e-1
0.248
JOO-IND-6372a4f3-4
0.247
RAM-SYN-2a37ce6c-3
0.245
MAK-UNK-10dfa458-10
0.242
AHN-SAT-02ef6d10-9
0.241
RAV-REL-e0cd5b56-1
0.240
PAU-WEI-f734c343-1
0.239
MED-COV-4280ac29-21
0.239
JAN-GHE-bf40f168-12
0.238
SAD-SAT-c989feaa-6
0.238
MAK-UNK-10dfa458-15
0.237
NIC-BIO-ec630548-4
0.236
MAK-UNK-ec98eaf6-54
0.234
BEN-DND-03ad4429-3
0.233
MAK-UNK-10dfa458-5
0.233
MAK-UNK-ec98eaf6-56
0.233
AAR-UNI-c25c2f1e-13
0.232
BEN-VAN-d8fd1356-22
0.232
MAK-UNK-ec98eaf6-55
0.232
ANT-OPE-c0c3e7cc-1
0.231
ANT-OPE-3756b28b-1
0.229
SAD-SAT-f0a2747f-10
0.228
MAK-UNK-10dfa458-9
0.228
SAD-SAT-b55127ae-1
0.228
NIR-THE-0d6461ce-2
0.227
BEN-VAN-d8fd1356-21
0.227
JOK-SYG-302da050-2
0.226
MAR-TRE-3159af1a-90
0.226
MAK-UNK-6ca90168-2
0.226
JAN-GHE-bf40f168-8
0.226
JAG-SYN-9c2cd0bd-1
0.225
MAK-UNK-10dfa458-4
0.225
BEN-DND-03ad4429-7
0.225
SAD-SAT-1f400d17-1
0.224
MAK-UNK-10dfa458-7
0.223
AAR-UNI-c25c2f1e-10
0.223
MAK-UNK-ec98eaf6-8
0.223
NIC-BIO-ec630548-3
0.222
NIC-BIO-25446079-2
0.222
MAR-TRE-3159af1a-70
0.221
MAK-UNK-6ca90168-12
0.221
RAV-REL-e0cd5b56-3
0.220
NAU-LAT-56d5284e-8
0.220
NIR-THE-c331be7a-4
0.220
MAT-POS-4e253971-2
0.220
MIH-UNI-e573136b-9
0.220
MAK-UNK-6ca90168-13
0.220
JAG-SYN-9c2cd0bd-3
0.220
MAR-UCB-195bc32d-22
0.220
WAR-XCH-72a8c209-10
0.219
SAD-SAT-2ceae68f-7
0.219
ANT-OPE-d972fbad-1
0.218
PEI-IMP-3d837503-2
0.218
SWA-SYN-d2e6fa14-4
0.218
SWA-SYN-6423ea73-4
0.218
NIC-BIO-25446079-4
0.218
JAN-GHE-bf40f168-3
0.218
CUN-WAB-25b584ee-2
0.217
SAD-SAT-f0a2747f-6
0.216
AHN-SAT-02ef6d10-3
0.216
NIC-BIO-25446079-3
0.216
BEN-VAN-d8fd1356-25
0.216
STU-CHA-0f79177c-1
0.215
NIC-BIO-ec630548-2
0.215
NIM-UNI-310206f0-31
0.215
BEN-VAN-77cef4f8-4
0.214
AAR-UNI-c25c2f1e-36
0.214
MED-COV-4280ac29-14
0.213
NAU-LAT-f723e322-4
0.213
BEN-VAN-77cef4f8-5
0.213
MAK-UNK-10799360-4
0.212
AAR-POS-d2a4d1df-20
0.212
MAR-TRE-4f781e27-23
0.212