Molecular Properties | |
SMILES: | O=C(CCl)N1CCN(C2(c3cc(C#Cc4ccc(F)cc4O)c4ccccn34)CC2)CC1 |
MW: | 451.929 |
Fraction sp3: | 0.32 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 48.19 |
cLogP: | 3.5559 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
triple bond
AAR-POS-d2a4d1df-24
BOG-INS-29936cf2-1
0.650
BOG-INS-84cddf90-1
0.486
BOG-INS-6c21c533-1
0.464
JOH-UNI-27ac80fd-32
0.359
WAR-XCH-79d12f6e-7
0.351
MED-COV-4280ac29-12
0.333
JOH-UNI-27ac80fd-33
0.306
WAR-XCH-79d12f6e-8
0.294
SAD-SAT-5b1897b2-10
0.290
GIA-UNK-7337c2f3-4
0.290
KAT-UNK-b2a0d5b1-1
0.290
STU-CHA-07310c75-1
0.290
AAR-POS-d2a4d1df-23
0.289
BEN-DND-03406596-10
0.289
LON-WEI-8f408cad-4
0.289
MAR-TRE-6a44bbf2-18
0.289
MAR-TRE-6a44bbf2-8
0.286
DRR-IMP-dff87f5e-5
0.286
AAR-POS-d2a4d1df-34
0.286
MED-COV-4280ac29-11
0.284
WAR-XCH-79d12f6e-9
0.284
MAT-POS-162a9720-4
0.283
GIA-UNK-7337c2f3-5
0.282
MAR-TRE-6a44bbf2-58
0.281
KAY-MCD-d0fe5261-1
0.281
DRR-IMP-dff87f5e-1
0.281
DRR-IMP-db50bf6e-1
0.280
DRR-IMP-38dce17f-2
0.276
MAK-UNK-7c9d1431-24
0.272
DRR-IMP-38dce17f-3
0.272
IND-SYN-6c8299e8-2
0.269
MAR-TRE-6a44bbf2-47
0.267
MAR-TRE-6a44bbf2-3
0.267
MAR-TRE-6a44bbf2-4
0.265
LON-WEI-8f408cad-2
0.265
AAR-POS-d2a4d1df-32
0.265
SEL-UNI-cd366922-5
0.265
AMY-UNI-92ad344a-1
0.264
NIM-UNI-05f93fcc-2
0.264
STU-CHA-545e7bd3-1
0.264
AMY-UNI-4c947c91-1
0.262
GIA-UNK-7337c2f3-6
0.262
BEN-DND-03406596-6
0.262
BEN-DND-76ad4ac9-10
0.262
STU-CHA-545e7bd3-2
0.261
MAK-UNK-7c9d1431-9
0.260
MAR-TRE-6a44bbf2-21
0.260
SAD-SAT-5b1897b2-3
0.260
MAK-UNK-af83ef51-1
0.260
NIM-UNI-05f93fcc-3
0.259
MAK-UNK-987948f6-2
0.258
BEN-DND-76ad4ac9-14
0.257
BEN-DND-03406596-3
0.257
BEN-DND-03406596-9
0.257
BEN-DND-76ad4ac9-11
0.257
SWA-SYN-6423ea73-2
0.255
SWA-SYN-d2e6fa14-2
0.255
SIM-SYN-f15aaa3a-1
0.253
SAD-SAT-65574d3f-1
0.253
NIM-UNI-05f93fcc-1
0.253
AHN-SAT-de2502ba-14
0.253
SWA-SYN-d2e6fa14-1
0.253
MAR-TRE-6a44bbf2-28
0.253
MAK-UNK-7c9d1431-23
0.253
SWA-SYN-6423ea73-1
0.253
MAR-TRE-6a44bbf2-92
0.253
MAK-UNK-10dfa458-39
0.252
MAT-POS-fa06b69f-3
0.252
DAR-DIA-fb20be43-2
0.252
TAT-ENA-80bfd3e5-4
0.252
MAK-UNK-6ca90168-9
0.250
SAD-SAT-bc31ec01-6
0.250
BEN-DND-03406596-8
0.250
GIA-UNK-7337c2f3-10
0.250
MAK-UNK-15efde89-1
0.250
GIA-UNK-4de5abb1-4
0.250
JOH-UNI-27ac80fd-25
0.250
MAR-TRE-6a44bbf2-7
0.250
AAR-POS-d2a4d1df-37
0.250
PEI-IMP-668afc53-1
0.250
AMY-UNI-0d1ad05b-1
0.248
PEI-IMP-668afc53-2
0.248
DAR-DIA-caba39e3-1
0.248
GIA-UNK-7337c2f3-13
0.248
MAK-UNK-7c9d1431-27
0.248
DRR-IMP-dff87f5e-4
0.247
AHN-SAT-de2502ba-7
0.247
DAR-DIA-fb20be43-1
0.245
TAT-ENA-80bfd3e5-25
0.245
MAK-UNK-7c9d1431-4
0.245
DRR-IMP-dff87f5e-8
0.245
MAK-UNK-7c9d1431-10
0.245
BEN-DND-76ad4ac9-4
0.245
MAR-TRE-6a44bbf2-32
0.245
ABB-MCD-f8003a30-1
0.245
MAT-POS-162a9720-2
0.245
NIL-NON-a189c016-1
0.245
MAK-UNK-6ca90168-15
0.245
SAD-SAT-bc31ec01-10
0.243
GIA-UNK-20b63697-3
0.243