Molecular Properties | |
SMILES: | CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1 |
MW: | 400.429 |
Fraction sp3: | 0.38 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 78.25 |
cLogP: | 3.19438 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
BEN-VAN-77cef4f8-12
0.800
BEN-VAN-77cef4f8-7
0.657
BEN-VAN-77cef4f8-8
0.657
BEN-VAN-77cef4f8-10
0.532
BEN-VAN-77cef4f8-11
0.532
BEN-VAN-77cef4f8-13
0.449
BEN-VAN-77cef4f8-14
0.449
BEN-VAN-77cef4f8-3
0.344
BEN-VAN-77cef4f8-2
0.323
BEN-VAN-77cef4f8-1
0.315
TRY-UNI-9f475305-9
0.282
MAK-UNK-af83ef51-23
0.278
MAK-UNK-148caf23-7
0.272
MAR-TRE-dab8f6ea-34
0.270
PET-SGC-cb62ec31-1
0.269
BEN-VAN-77cef4f8-6
0.267
PET-SGC-cb83a00c-1
0.264
MAK-UNK-af83ef51-32
0.262
MAK-UNK-148caf23-9
0.259
MAK-UNK-af83ef51-24
0.258
IND-SYN-6c8299e8-12
0.257
BEN-VAN-77cef4f8-5
0.255
MAR-TRE-dab8f6ea-28
0.252
JAN-GHE-bf40f168-3
0.252
AAR-POS-d2a4d1df-5
0.250
BEN-DND-362d364a-3
0.250
BOG-INS-16021dc0-1
0.250
MAK-UNK-30aad1f1-8
0.250
MAK-UNK-af83ef51-25
0.250
JAN-GHE-bf40f168-1
0.250
JAN-GHE-bf40f168-8
0.250
BEN-VAN-77cef4f8-4
0.248
MAK-UNK-af83ef51-26
0.248
SAD-SAT-1f400d17-3
0.248
WAR-XCH-72a8c209-1
0.248
JAN-GHE-fd8d85a5-4
0.248
JAN-GHE-fd8d85a5-1
0.248
VIK-SYN-9a3d118a-8
0.248
AAR-POS-d2a4d1df-33
0.248
MAR-TRE-6a44bbf2-39
0.248
MAR-TRE-dab8f6ea-49
0.246
MAK-UNK-30aad1f1-7
0.246
MAK-UNK-30aad1f1-16
0.246
JAN-GHE-bf40f168-7
0.244
MAR-TRE-dab8f6ea-48
0.244
JAN-GHE-fd8d85a5-6
0.243
MAK-UNK-148caf23-12
0.243
JAC-SHE-cfe9e938-1
0.243
JAN-GHE-fd8d85a5-12
0.242
MAK-UNK-30aad1f1-14
0.241
JAN-GHE-fd8d85a5-8
0.241
MAK-UNK-148caf23-14
0.239
MAK-UNK-148caf23-10
0.239
MAK-UNK-148caf23-11
0.239
SAD-SAT-24589cd1-9
0.238
MAK-UNK-30aad1f1-1
0.238
MAK-UNK-30aad1f1-6
0.238
MAK-UNK-30aad1f1-9
0.237
MAK-UNK-30aad1f1-12
0.237
MAK-UNK-30aad1f1-17
0.236
JOK-SYG-8934678c-1
0.234
MAK-UNK-148caf23-23
0.234
MAR-TRE-dab8f6ea-15
0.233
ALP-UNI-fe744232-3
0.232
MAK-UNK-148caf23-19
0.232
MAK-UNK-148caf23-20
0.230
BOG-INS-177e97e6-1
0.230
JAN-GHE-fd8d85a5-5
0.228
MAR-TRE-dab8f6ea-43
0.228
MAK-UNK-148caf23-18
0.226
MAR-TRE-dab8f6ea-21
0.226
BAR-COM-4e090d3a-17
0.226
UNK-CYC-68f84b31-91
0.225
SAD-SAT-f25ee457-3
0.225
BOG-INS-8ebd826b-1
0.225
MAK-UNK-51bb34f9-1
0.225
MAK-UNK-148caf23-22
0.225
WIL-LEE-1f71e281-1
0.224
KIM-UNI-7d12df64-2
0.223
BAR-COM-4e090d3a-44
0.223
MAK-UNK-148caf23-21
0.223
SAD-SAT-2ceae68f-10
0.222
ALP-POS-02c6a514-39
0.222
ALP-POS-b0bc6a46-24
0.222
MAK-UNK-148caf23-8
0.221
MAK-UNK-148caf23-6
0.221
ROB-UNI-b2e39629-12
0.220
NIR-THE-0d6461ce-6
0.220
BEN-VAN-c986b20b-4
0.220
MAK-UNK-30aad1f1-2
0.220
MAK-UNK-30aad1f1-3
0.220
MAK-UNK-30aad1f1-4
0.220
JOH-UNI-522b0723-11
0.218
SAD-SAT-f25ee457-4
0.218
MAK-UNK-148caf23-13
0.217
MAK-UNK-148caf23-15
0.217
MAK-UNK-148caf23-17
0.217
MED-COV-4280ac29-34
0.217
PAT-UNK-b2d83456-1
0.217
MAK-UNK-30aad1f1-15
0.217