Molecular Properties | |
SMILES: | CN1C(=O)[C@H](Cc2cc(O)cc(F)c2)c2cc(F)cc([C@@H]3CN(C(=O)CCl)CCO3)c21 |
MW: | 450.869 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 70.08 |
cLogP: | 3.1118 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
AAR-POS-d2a4d1df-33
BOG-INS-8ebd826b-1
0.571
BOG-INS-d6bb07dc-1
0.566
AAR-POS-d2a4d1df-33
0.366
MAR-TRE-6a44bbf2-39
0.366
BOG-INS-177e97e6-1
0.336
JOK-SYG-8934678c-1
0.330
BOG-INS-16021dc0-1
0.328
SAD-SAT-581007d4-9
0.307
SAD-SAT-c989feaa-1
0.282
MAR-TRE-dab8f6ea-49
0.276
SAD-SAT-1f400d17-3
0.267
IND-SYN-6c8299e8-12
0.266
TAT-ENA-80bfd3e5-10
0.259
BEN-VAN-77cef4f8-6
0.256
SAD-SAT-581007d4-1
0.253
SAD-SAT-581007d4-7
0.253
MAT-POS-2db6411e-2
0.253
SAD-SAT-2ceae68f-10
0.252
MAR-TRE-dab8f6ea-15
0.252
BEN-VAN-77cef4f8-3
0.252
DRR-IMP-38dce17f-2
0.250
MAR-TRE-dab8f6ea-28
0.250
KAI-MCD-cb49037b-1
0.250
DAN-MCD-3ec20f87-1
0.246
AVI-UNI-70b60925-1
0.244
AVI-UNI-70b60925-2
0.243
MAK-UNK-e4a48a85-2
0.243
SAD-SAT-c989feaa-4
0.243
DAN-MCD-9b81d1fa-1
0.242
DAN-MCD-b3a5626f-1
0.242
JOO-PER-d7ab4f65-1
0.242
DAN-LON-a5fc619e-3
0.241
JOH-UNI-0e1753c1-5
0.241
LON-WEI-120e5cf5-8
0.240
NIM-UNI-310206f0-46
0.240
SAD-SAT-c989feaa-8
0.239
HYO-UNK-1819783d-1
0.238
NEH-REV-107bcf72-5
0.238
JON-MCD-47e58de1-1
0.237
DAN-LON-a5fc619e-7
0.237
SIM-SYN-7db9eb24-1
0.237
SAD-SAT-65574d3f-6
0.237
AAR-POS-d2a4d1df-30
0.236
TAT-ENA-80bfd3e5-13
0.236
PAT-MCD-fb0933e5-1
0.236
SAD-SAT-f25ee457-1
0.236
DAN-MCD-c163c0bb-1
0.235
SEA-TRI-38830027-1
0.234
SAD-SAT-c989feaa-3
0.234
MAR-TRE-dab8f6ea-9
0.234
BEN-DND-76ad4ac9-14
0.234
BEN-DND-03406596-3
0.234
BEN-DND-76ad4ac9-3
0.234
JOH-UNI-27ac80fd-8
0.234
NIM-UNI-43fe0159-10
0.234
DAN-LON-a5fc619e-1
0.234
BEN-VAN-77cef4f8-2
0.233
BEN-DND-76ad4ac9-4
0.233
DAN-MCD-0742953f-1
0.231
MAK-UNK-212f693e-11
0.231
NIM-UNI-310206f0-54
0.230
NIM-UNI-310206f0-25
0.230
NIM-UNI-43fe0159-3
0.230
SEA-TRI-fac72a44-1
0.229
WAR-XCH-bdd24732-20
0.229
SAD-SAT-c989feaa-2
0.229
MAR-TRE-6a44bbf2-54
0.229
SAD-SAT-5b1897b2-5
0.229
NIR-THE-0d6461ce-1
0.229
MAK-UNK-7c9d1431-16
0.229
DAN-LON-a5fc619e-9
0.228
SEA-TRI-8252c13b-1
0.228
STU-CHA-0be58c98-1
0.228
MAK-UNK-212f693e-32
0.228
DAN-MCD-1a622181-1
0.228
DAN-MCD-9950a804-1
0.228
SAD-SAT-bc31ec01-6
0.227
IND-SYN-6c8299e8-1
0.227
SAD-SAT-c989feaa-9
0.227
NIM-UNI-43fe0159-11
0.226
MED-COV-4280ac29-33
0.226
BEN-VAN-77cef4f8-5
0.226
MED-COV-4280ac29-2
0.226
BEN-VAN-77cef4f8-1
0.226
MAK-UNK-212f693e-13
0.225
NIM-UNI-310206f0-45
0.225
DAR-DIA-fb20be43-10
0.225
NIM-UNI-43fe0159-8
0.224
MAK-UNK-af83ef51-1
0.224
TRY-UNI-9f475305-9
0.224
MAK-UNK-5d2caa6f-2
0.224
NIM-UNI-43fe0159-2
0.223
NIM-UNI-310206f0-38
0.223
VIT-UNK-cff011c0-1
0.223
AAR-POS-0daf6b7e-13
0.222
LON-WEI-8f408cad-7
0.222
MAK-UNK-212f693e-8
0.222
DAR-DIA-caba39e3-6
0.221
BEN-VAN-77cef4f8-7
0.221
MAK-UNK-a7992eb3-2
0.221