Molecular Properties | |
SMILES: | O=C(CCl)N1CCN(C(CCc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)CC1 |
MW: | 459.339 |
Fraction sp3: | 0.41 |
HBA: | 2 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 23.55 |
cLogP: | 5.4157 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
high halogen content (>3)
PAU-WEI-b9b69149-3
0.743
PAU-WEI-b9b69149-1
0.726
PAU-WEI-b9b69149-5
0.725
PAU-WEI-b9b69149-6
0.534
PAU-WEI-b9b69149-4
0.517
MED-COV-4280ac29-6
0.480
PAU-WEI-b9b69149-9
0.471
GIA-UNK-7337c2f3-12
0.451
MED-COV-4280ac29-7
0.440
DAR-DIA-3e9bbd81-12
0.439
GIA-UNK-7337c2f3-2
0.439
MAK-UNK-ec98eaf6-52
0.436
MED-COV-4280ac29-18
0.434
SEA-TRI-8222e606-1
0.425
MAK-UNK-ec98eaf6-50
0.421
PAU-WEI-3e86dfd8-2
0.404
MED-COV-4280ac29-29
0.402
SEA-TRI-2c7f3de8-1
0.400
MAK-UNK-ec98eaf6-49
0.400
GIA-UNK-7337c2f3-13
0.398
SEL-UNI-cd366922-9
0.393
GIA-UNK-4de5abb1-4
0.386
GIA-UNK-4de5abb1-1
0.376
AAR-POS-d2a4d1df-35
0.375
MED-COV-4280ac29-15
0.375
JOH-UNI-0e1753c1-3
0.375
HYO-UNK-49a60884-1
0.375
DAR-DIA-3e9bbd81-15
0.371
GIA-UNK-20b63697-1
0.369
AHN-SAT-de2502ba-1
0.368
SAD-SAT-65574d3f-9
0.367
GIA-UNK-20b63697-7
0.366
MAK-UNK-6ca90168-15
0.362
DRR-IMP-dff87f5e-6
0.361
MED-COV-4280ac29-34
0.359
SIM-SYN-f15aaa3a-1
0.359
NIL-NON-a189c016-1
0.357
MAK-UNK-af83ef51-2
0.357
MAT-POS-162a9720-2
0.357
MED-COV-4280ac29-38
0.356
AHN-SAT-721e3e40-1
0.355
GIA-UNK-7337c2f3-1
0.353
GIA-UNK-7337c2f3-5
0.352
MAK-UNK-10dfa458-39
0.349
PAU-WEI-b9b69149-8
0.342
DRR-IMP-dff87f5e-8
0.341
SEL-UNI-cd366922-2
0.341
GIA-UNK-4de5abb1-2
0.340
SIM-SYN-f15aaa3a-2
0.340
MED-COV-4280ac29-12
0.337
IND-SYN-6c8299e8-2
0.337
GIA-UNK-7337c2f3-8
0.337
DAN-LON-a5fc619e-1
0.337
GIA-UNK-7337c2f3-4
0.333
MED-COV-4280ac29-23
0.333
SAD-SAT-c989feaa-5
0.330
NIM-UNI-ed9fc491-3
0.327
NIM-UNI-05f93fcc-10
0.326
GIA-UNK-4de5abb1-5
0.326
MED-COV-4280ac29-11
0.326
PAU-WEI-b9b69149-7
0.324
DAN-LON-a5fc619e-9
0.323
GIA-UNK-c4371e97-3
0.323
MIH-UNI-e573136b-7
0.323
MAK-UNK-ec98eaf6-56
0.322
MAR-TRE-6a44bbf2-92
0.321
DAN-LON-a5fc619e-7
0.320
GIA-UNK-7337c2f3-7
0.318
DRR-IMP-38dce17f-2
0.318
WAL-WAB-df110a02-2
0.316
GIA-UNK-20b63697-8
0.315
GIA-UNK-7337c2f3-3
0.315
GIA-UNK-7337c2f3-6
0.315
GIA-UNK-7337c2f3-10
0.315
JOH-UNI-0e1753c1-5
0.312
MAK-UNK-7c9d1431-29
0.312
DAN-LON-a5fc619e-3
0.312
GIA-UNK-7337c2f3-11
0.312
DAN-LON-a5fc619e-6
0.309
SAD-SAT-29425be4-7
0.309
DAR-DIA-3e9bbd81-11
0.309
GIA-UNK-4de5abb1-3
0.308
AAR-POS-d2a4d1df-24
0.306
SAD-SAT-581007d4-1
0.306
MAK-UNK-ec98eaf6-53
0.306
GIA-UNK-7337c2f3-15
0.305
SAD-SAT-c989feaa-3
0.305
GIA-UNK-20b63697-3
0.304
GIA-UNK-20b63697-5
0.304
MAK-UNK-10799360-36
0.304
SEL-UNI-cd366922-5
0.303
BEN-DND-03406596-10
0.302
LON-WEI-8f408cad-4
0.302
AAR-POS-d2a4d1df-23
0.302
MAR-TRE-6a44bbf2-18
0.302
MIH-UNI-e573136b-6
0.300
GIA-UNK-20b63697-6
0.300
SAD-SAT-5b1897b2-4
0.298
GIA-UNK-7337c2f3-14
0.296
AHN-SAT-de2502ba-15
0.295