Molecular Properties | |
SMILES: | CC(=O)N1CCO[C@H]([C@@H]2COc3ccc(C[C@H](C)Nc4ccc(C#N)cn4)cc3O2)C1 |
MW: | 422.485 |
Fraction sp3: | 0.43 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 96.71 |
cLogP: | 2.38348 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
BEN-VAN-77cef4f8-13
1.000
BEN-VAN-77cef4f8-7
0.482
BEN-VAN-77cef4f8-8
0.470
BEN-VAN-77cef4f8-9
0.449
BEN-VAN-77cef4f8-10
0.411
BEN-VAN-77cef4f8-11
0.400
BEN-VAN-77cef4f8-12
0.375
PET-SGC-cb62ec31-1
0.280
PET-SGC-cb83a00c-1
0.275
JAN-GHE-fd8d85a5-1
0.270
VIK-SYN-9a3d118a-8
0.270
MAR-TRE-dab8f6ea-34
0.269
MAK-UNK-30aad1f1-3
0.263
MAK-UNK-af83ef51-25
0.259
JAN-GHE-fd8d85a5-4
0.259
MAK-UNK-af83ef51-23
0.258
MAK-UNK-af83ef51-24
0.258
MAK-UNK-30aad1f1-16
0.256
JAN-GHE-fd8d85a5-6
0.254
JAN-GHE-fd8d85a5-12
0.252
MAK-UNK-af83ef51-32
0.252
JAN-GHE-fd8d85a5-5
0.250
MAR-TRE-e86a56b5-80
0.248
MAR-TRE-dab8f6ea-43
0.248
MAK-UNK-148caf23-7
0.245
MAR-TRE-dab8f6ea-48
0.244
JAC-SHE-cfe9e938-1
0.243
DAR-DIA-fb20be43-17
0.242
NIR-THE-0d6461ce-6
0.242
MAK-UNK-30aad1f1-14
0.242
BEN-DND-362d364a-3
0.241
MAK-UNK-516d8086-1
0.240
MAK-UNK-af83ef51-26
0.239
AAR-POS-d2a4d1df-21
0.239
WAR-XCH-72a8c209-1
0.238
AAR-POS-d2a4d1df-5
0.237
MAK-UNK-30aad1f1-17
0.237
MAK-UNK-30aad1f1-7
0.236
MAR-TRE-dab8f6ea-23
0.236
PED-UNI-b79f0f51-2
0.232
JAN-GHE-bf40f168-8
0.232
JAN-GHE-fd8d85a5-8
0.231
MAK-UNK-30aad1f1-4
0.230
PAT-UNK-b2d83456-1
0.229
PAU-UNI-52c0427f-1
0.229
BRU-LEF-ae0885ba-1
0.229
DAR-DIA-fb20be43-4
0.229
DAR-DIA-caba39e3-12
0.229
MAK-UNK-30aad1f1-6
0.228
MAK-UNK-30aad1f1-1
0.228
JAN-GHE-fd8d85a5-7
0.228
MAK-UNK-30aad1f1-9
0.228
MAR-TRE-66ac689e-19
0.228
MAK-UNK-30aad1f1-15
0.228
PAU-WEI-b9b69149-6
0.227
JAN-GHE-bf40f168-4
0.226
PED-UNI-a9f4e7c0-1
0.226
JAN-GHE-bf40f168-3
0.225
MAK-UNK-51bb34f9-1
0.225
MAR-TRE-e86a56b5-54
0.225
WIL-LEE-1f71e281-1
0.225
MAR-TRE-dab8f6ea-22
0.225
KIM-UNI-7d12df64-2
0.224
MAK-UNK-148caf23-9
0.224
MAR-TRE-8190bb11-17
0.223
GAB-REV-df64cf17-7
0.223
JAN-GHE-bf40f168-1
0.223
ROB-UNI-b2e39629-12
0.221
PAU-WEI-b9b69149-5
0.221
BEN-VAN-c986b20b-4
0.221
BEN-VAN-c986b20b-5
0.221
MAK-UNK-30aad1f1-2
0.221
MAR-TRE-d0525fbf-40
0.221
JOR-UNI-61e7b1d5-4
0.221
JOH-UNI-522b0723-12
0.220
MAK-UNK-516d8086-25
0.220
JAN-GHE-fd8d85a5-11
0.220
BEN-VAN-77cef4f8-1
0.220
MAK-UNK-30aad1f1-8
0.220
JOH-UNI-522b0723-11
0.219
JOH-UNI-522b0723-13
0.219
GAB-REV-df64cf17-10
0.219
SAD-SAT-f25ee457-4
0.219
BEN-VAN-77cef4f8-2
0.218
BEN-VAN-77cef4f8-3
0.218
JAN-GHE-bf40f168-7
0.218
DAR-DIA-0d514e7d-11
0.218
DAR-DIA-0d514e7d-8
0.218
JOH-UNK-14e6adc5-6
0.217
MAK-UNK-ec98eaf6-25
0.217
ED_-GRI-5b13fbe2-66
0.217
SAD-SAT-f25ee457-9
0.217
ANT-OPE-22dd17b6-1
0.217
MAK-UNK-30aad1f1-12
0.217
BEN-BAS-d50bea19-1
0.217
GAB-REV-df64cf17-9
0.217
ANT-OPE-42b176cc-2
0.216
MAR-TRE-799db12b-6
0.216
MAK-UNK-516d8086-13
0.216
JAN-GHE-bf40f168-5
0.216