Molecular Properties | |
SMILES: | O=C(CCl)N1CCN([C@@H](c2cccc(Cl)c2)c2ccc(Cl)s2)CC1 |
MW: | 403.762 |
Fraction sp3: | 0.35 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 23.55 |
cLogP: | 4.5273 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
PAU-WEI-3e86dfd8-2
0.773
SEA-TRI-2c7f3de8-1
0.761
SIM-SYN-f15aaa3a-2
0.735
MED-COV-4280ac29-6
0.689
DAR-DIA-3e9bbd81-12
0.618
GIA-UNK-7337c2f3-2
0.618
MED-COV-4280ac29-18
0.609
MED-COV-4280ac29-7
0.592
WAL-WAB-df110a02-2
0.560
GIA-UNK-4de5abb1-4
0.481
GIA-UNK-4de5abb1-2
0.475
GIA-UNK-4de5abb1-1
0.473
MED-COV-4280ac29-34
0.467
SIM-SYN-f15aaa3a-1
0.463
PAU-WEI-b9b69149-1
0.457
GIA-UNK-7337c2f3-1
0.446
GIA-UNK-7337c2f3-5
0.442
GIA-UNK-7337c2f3-8
0.442
MED-COV-4280ac29-15
0.437
AAR-POS-d2a4d1df-35
0.437
HYO-UNK-49a60884-1
0.437
JOH-UNI-0e1753c1-3
0.437
MED-COV-4280ac29-23
0.436
PAU-WEI-b9b69149-2
0.425
GIA-UNK-7337c2f3-11
0.425
PAU-WEI-b9b69149-3
0.424
MAK-UNK-6ca90168-15
0.423
PAU-WEI-3e86dfd8-1
0.420
DAR-DIA-3e9bbd81-15
0.420
GIA-UNK-7337c2f3-13
0.420
DAR-DIA-3e9bbd81-11
0.420
NEH-REV-107bcf72-2
0.412
SAD-SAT-65574d3f-9
0.408
MED-COV-4280ac29-29
0.408
GIA-UNK-4de5abb1-5
0.407
GIA-UNK-20b63697-7
0.405
GIA-UNK-7337c2f3-12
0.405
GIA-UNK-7337c2f3-4
0.403
GIA-UNK-7337c2f3-7
0.403
GIA-UNK-c4371e97-3
0.402
GIA-UNK-7337c2f3-15
0.398
GIA-UNK-7337c2f3-3
0.397
GIA-UNK-7337c2f3-10
0.397
GIA-UNK-20b63697-1
0.390
MAK-UNK-10799360-36
0.383
GIA-UNK-7337c2f3-6
0.380
DRR-IMP-dff87f5e-8
0.377
MED-COV-4280ac29-12
0.372
GIA-UNK-7337c2f3-9
0.370
GIA-UNK-7337c2f3-14
0.368
AAR-POS-0daf6b7e-2
0.365
MAR-TRE-6a44bbf2-61
0.361
AAR-POS-d2a4d1df-29
0.361
AAR-POS-0daf6b7e-15
0.360
MAK-UNK-af83ef51-2
0.359
MED-COV-4280ac29-11
0.358
MAR-TRE-6a44bbf2-92
0.355
AHN-SAT-de2502ba-1
0.354
MIH-UNI-e573136b-7
0.353
DAR-DIA-3e9bbd81-3
0.352
MAK-UNK-ec98eaf6-6
0.352
DAN-LON-a5fc619e-9
0.352
PAU-WEI-f734c343-3
0.351
SEL-UNI-cd366922-5
0.350
MAK-UNK-10dfa458-39
0.350
MAK-UNK-7c9d1431-29
0.347
PAU-UNI-8cdd41c7-1
0.342
MAK-UNK-ec98eaf6-1
0.341
JOH-UNI-27ac80fd-25
0.338
AAR-POS-0daf6b7e-16
0.338
AAR-POS-d2a4d1df-24
0.338
JOK-SYG-18591e8f-1
0.338
GIA-UNK-4de5abb1-3
0.337
DAN-LON-a5fc619e-1
0.337
GIA-UNK-20b63697-2
0.333
SEL-UNI-cd366922-9
0.333
DRR-IMP-38dce17f-3
0.333
JOH-UNI-0e1753c1-1
0.333
MAK-UNK-7c9d1431-24
0.333
PAU-WEI-b9b69149-4
0.333
DRR-IMP-38dce17f-2
0.333
MAK-UNK-176ca439-2
0.330
SAD-SAT-c989feaa-5
0.330
NIR-THE-0d6461ce-11
0.330
GIA-UNK-20b63697-8
0.329
GIA-UNK-20b63697-6
0.329
AAR-POS-0daf6b7e-17
0.329
LON-WEI-8f408cad-5
0.329
DRR-IMP-db50bf6e-3
0.329
PAU-WEI-f734c343-1
0.327
MIH-UNI-e573136b-6
0.326
JOH-UNI-0e1753c1-5
0.326
DAN-LON-a5fc619e-3
0.326
SEL-UNI-cd366922-2
0.325
SAD-SAT-581007d4-5
0.325
DRR-IMP-38dce17f-4
0.325
AAR-POS-0daf6b7e-10
0.324
DAN-LON-a5fc619e-6
0.322
DAN-LON-a5fc619e-2
0.321
STE-KUL-2e0d2e88-1
0.321