Molecular Properties | |
SMILES: | C=CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1 |
MW: | 412.44 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 78.25 |
cLogP: | 3.36048 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
BEN-VAN-77cef4f8-9
0.800
BEN-VAN-77cef4f8-11
0.667
BEN-VAN-77cef4f8-10
0.667
BEN-VAN-77cef4f8-7
0.523
BEN-VAN-77cef4f8-8
0.523
TRY-UNI-9f475305-9
0.395
BEN-VAN-77cef4f8-6
0.375
BEN-VAN-77cef4f8-13
0.375
BEN-VAN-77cef4f8-14
0.375
BEN-VAN-77cef4f8-5
0.351
BEN-VAN-77cef4f8-4
0.344
SAD-SAT-f0a2747f-10
0.320
JAN-GHE-bf40f168-3
0.318
JAN-GHE-bf40f168-1
0.318
JAN-GHE-bf40f168-8
0.316
SAD-SAT-1f400d17-3
0.289
JAN-GHE-bf40f168-7
0.281
BEN-VAN-77cef4f8-3
0.281
MAK-UNK-af83ef51-23
0.277
JAN-GHE-bf40f168-4
0.273
JAN-GHE-bf40f168-5
0.271
JAN-GHE-bf40f168-2
0.269
MAK-UNK-af83ef51-24
0.267
BEN-VAN-77cef4f8-2
0.263
MAK-UNK-148caf23-7
0.262
MAR-TRE-dab8f6ea-28
0.262
MAK-UNK-af83ef51-32
0.262
MAK-UNK-af83ef51-25
0.259
PET-SGC-cb62ec31-1
0.257
IND-SYN-6c8299e8-12
0.256
BEN-VAN-77cef4f8-1
0.255
SAD-SAT-2ceae68f-10
0.254
PET-SGC-cb83a00c-1
0.252
MAK-UNK-148caf23-9
0.250
MAK-UNK-af83ef51-26
0.248
AAR-POS-d2a4d1df-33
0.248
MAR-TRE-6a44bbf2-39
0.248
MAR-TRE-dab8f6ea-49
0.246
BOG-INS-16021dc0-1
0.241
MAK-UNK-148caf23-14
0.239
WAR-XCH-72a8c209-1
0.238
AAR-POS-d2a4d1df-5
0.237
VIK-SYN-9a3d118a-8
0.237
JAN-GHE-c863d918-1
0.236
JOK-SYG-8934678c-1
0.235
MAK-UNK-148caf23-12
0.234
JAN-GHE-bf40f168-6
0.234
SAD-SAT-c989feaa-6
0.233
SAD-SAT-b55127ae-10
0.231
MAT-POS-2db6411e-1
0.231
MAK-UNK-148caf23-10
0.231
MAK-UNK-148caf23-11
0.230
MAK-UNK-30aad1f1-8
0.230
ANT-OPE-e67e7ba0-1
0.230
MAR-TRE-dab8f6ea-34
0.228
MAK-UNK-30aad1f1-17
0.226
MED-COV-4280ac29-32
0.226
MAK-UNK-30aad1f1-7
0.226
JAC-SHE-cfe9e938-1
0.225
MAR-TRE-dab8f6ea-15
0.224
BEN-DND-362d364a-3
0.224
MAK-UNK-148caf23-19
0.224
BOG-INS-177e97e6-1
0.222
MAK-UNK-148caf23-8
0.222
JOH-UNI-ededfdb6-7
0.221
MAK-UNK-30aad1f1-6
0.219
MAK-UNK-148caf23-15
0.218
MAK-UNK-148caf23-17
0.218
MAK-UNK-148caf23-13
0.218
MAK-UNK-148caf23-18
0.218
MED-COV-4280ac29-34
0.218
MAK-UNK-30aad1f1-9
0.218
MAK-UNK-752736de-11
0.217
MAK-UNK-752736de-7
0.217
MAK-UNK-51bb34f9-1
0.217
MAK-UNK-148caf23-22
0.217
MAK-UNK-148caf23-23
0.217
MAK-UNK-30aad1f1-12
0.217
SAD-SAT-f25ee457-3
0.216
BOG-INS-8ebd826b-1
0.216
UNK-CYC-68f84b31-91
0.216
ANT-OPE-3756b28b-1
0.216
MAR-TRE-4b834d9a-48
0.216
MAK-UNK-148caf23-21
0.215
MAK-UNK-30aad1f1-16
0.215
MAK-UNK-10dfa458-9
0.214
JOR-UNI-61e7b1d5-17
0.214
MAK-UNK-148caf23-20
0.214
NIR-THE-b7e8e081-1
0.214
JAN-GHE-bf40f168-9
0.213
SAD-SAT-c989feaa-7
0.213
JOR-UNI-61e7b1d5-11
0.212
MAK-UNK-30aad1f1-2
0.211
MAK-UNK-30aad1f1-14
0.211
SAD-SAT-24589cd1-9
0.211
BOG-INS-da52c1c2-1
0.210
THO-SYG-f9b2970d-2
0.210
JOH-UNI-522b0723-11
0.209
MAK-UNK-30aad1f1-1
0.209
RAV-REL-e0cd5b56-3
0.209