Molecular Properties | |
SMILES: | C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1 |
MW: | 394.45 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 78.25 |
cLogP: | 3.22138 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
BEN-VAN-77cef4f8-7
0.806
BEN-VAN-77cef4f8-11
0.776
BEN-VAN-77cef4f8-12
0.667
BEN-VAN-77cef4f8-8
0.615
BEN-VAN-77cef4f8-9
0.532
TRY-UNI-9f475305-9
0.433
BEN-VAN-77cef4f8-13
0.411
BEN-VAN-77cef4f8-14
0.411
BEN-VAN-77cef4f8-6
0.378
BEN-VAN-77cef4f8-4
0.336
BEN-VAN-77cef4f8-5
0.333
SAD-SAT-f0a2747f-10
0.324
JAN-GHE-bf40f168-3
0.321
JAN-GHE-bf40f168-1
0.320
JAN-GHE-bf40f168-8
0.318
BEN-VAN-77cef4f8-3
0.293
MAK-UNK-af83ef51-23
0.289
JAN-GHE-bf40f168-7
0.284
MAK-UNK-af83ef51-25
0.280
BOG-INS-16021dc0-1
0.279
MAK-UNK-af83ef51-24
0.279
JAN-GHE-bf40f168-4
0.275
JAN-GHE-bf40f168-5
0.273
JAN-GHE-bf40f168-2
0.271
SAD-SAT-1f400d17-3
0.270
IND-SYN-6c8299e8-12
0.270
JAN-GHE-c863d918-1
0.269
PET-SGC-cb83a00c-1
0.266
MAT-POS-2db6411e-1
0.265
MAK-UNK-af83ef51-32
0.264
MAK-UNK-af83ef51-26
0.260
PET-SGC-cb62ec31-1
0.259
BEN-VAN-77cef4f8-1
0.257
SAD-SAT-2ceae68f-10
0.256
BEN-VAN-77cef4f8-2
0.255
JON-UIO-066ce08b-10
0.250
AAR-POS-d2a4d1df-33
0.250
MAR-TRE-dab8f6ea-34
0.250
JOH-UNI-522b0723-11
0.250
MAK-UNK-30aad1f1-17
0.250
MAR-TRE-6a44bbf2-39
0.250
JAN-GHE-fd8d85a5-6
0.246
SAD-SAT-b55127ae-10
0.245
AHN-SAT-02ef6d10-10
0.243
BOG-INS-177e97e6-1
0.241
SAD-SAT-f25ee457-1
0.240
WAR-XCH-72a8c209-1
0.240
AAR-POS-d2a4d1df-5
0.240
VIK-SYN-9a3d118a-8
0.239
JAN-GHE-fd8d85a5-1
0.239
MAR-TRE-dab8f6ea-49
0.238
MAK-UNK-148caf23-7
0.238
MAK-UNK-30aad1f1-16
0.237
LON-WEI-babf2c61-7
0.236
JAN-GHE-bf40f168-6
0.235
MAK-UNK-30aad1f1-2
0.233
MAK-UNK-30aad1f1-3
0.233
ROB-UNI-b2e39629-12
0.233
ANT-OPE-e67e7ba0-1
0.231
PAU-UNI-52c0427f-1
0.231
BRU-LEF-ae0885ba-1
0.231
DAR-DIA-fb20be43-4
0.231
ANT-OPE-d972fbad-1
0.231
EDJ-MED-e69ed63d-1
0.231
JOH-UNI-522b0723-13
0.230
MAK-UNK-752736de-11
0.230
AHN-SAT-02ef6d10-8
0.230
MAK-UNK-30aad1f1-9
0.230
TAM-UNI-d1c3dd9f-17
0.229
LON-WEI-babf2c61-3
0.229
SAD-SAT-f25ee457-9
0.228
MED-COV-4280ac29-32
0.228
UNK-CYC-68f84b31-91
0.228
MAK-UNK-10dfa458-9
0.227
MAK-UNK-10dfa458-13
0.227
PET-SGC-276eba5a-1
0.227
TRY-UNI-9f475305-12
0.227
MAK-UNK-10dfa458-15
0.226
PED-UNI-b79f0f51-2
0.225
MAK-UNK-148caf23-9
0.225
ALP-UNI-fe744232-3
0.225
SAD-SAT-c989feaa-7
0.225
SAD-SAT-c989feaa-6
0.225
JAN-GHE-bf40f168-9
0.225
DAR-DIA-fb20be43-17
0.225
BEN-VAN-d2b455e2-1
0.225
MAR-TRE-dab8f6ea-28
0.224
JAN-GHE-fd8d85a5-12
0.224
LON-WEI-babf2c61-14
0.224
SAD-SAT-2ceae68f-8
0.223
SAD-SAT-1f400d17-10
0.223
NIR-THE-0d6461ce-6
0.223
JAN-GHE-fd8d85a5-8
0.222
SAD-SAT-f0a2747f-8
0.221
JOO-IND-6372a4f3-4
0.221
BOG-INS-da52c1c2-1
0.221
MAR-TRE-dab8f6ea-43
0.220
JOO-IND-b13e14cc-1
0.220
BEN-DND-03ad4429-3
0.220
MAK-UNK-10dfa458-5
0.220