Molecular Properties | |
SMILES: | O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2cc(Cl)c(Cl)cc21 |
MW: | 376.09 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 2 |
TPSA: | 66.05 |
cLogP: | 3.57 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-06c53477-2
1.000
DAR-DIA-06c53477-1
1.000
ALP-UNI-8d415491-2
0.711
DAR-DIA-06c53477-4
0.694
DAR-DIA-06c53477-5
0.694
DAR-DIA-06c53477-6
0.694
ALP-UNI-8d415491-1
0.545
EDJ-MED-ee742daa-2
0.545
ALP-UNI-8d415491-3
0.544
ALF-EVA-82cf4849-9
0.544
BEN-DND-f06bfa8e-6
0.543
EDJ-MED-611d11e7-11
0.533
MAT-POS-f9802937-8
0.533
MAT-POS-78e1d523-6
0.533
MAT-POS-f9802937-9
0.533
ALP-UNI-3735e77e-4
0.533
MAT-POS-78e1d523-5
0.533
ALP-UNI-8d415491-4
0.533
BEN-DND-a7517465-8
0.526
BEN-DND-c852c98b-10
0.526
ALP-UNI-8d415491-6
0.516
EDJ-MED-611d11e7-5
0.516
MAT-POS-ec6d90b7-5
0.516
ALF-EVA-82cf4849-7
0.515
BEN-DND-f06bfa8e-1
0.510
EDJ-MED-611d11e7-2
0.510
ALP-UNI-8d415491-5
0.510
ALF-EVA-82cf4849-6
0.505
ALF-EVA-b701bd13-1
0.500
ALF-EVA-b701bd13-2
0.500
EDJ-MED-611d11e7-8
0.495
ALF-EVA-82cf4849-10
0.495
MAT-POS-96f51285-6
0.495
MAT-POS-ec6d90b7-6
0.495
BEN-DND-d1eb1f41-5
0.475
BEN-DND-d1eb1f41-1
0.475
MAT-POS-500f4700-2
0.469
BEN-DND-02317c5c-5
0.469
BEN-DND-d1eb1f41-2
0.456
DAV-ILL-89eb723b-1
0.439
DAV-ILL-edda7d6f-1
0.439
ALF-EVA-b701bd13-5
0.430
ALF-EVA-a24cc7ce-3
0.429
ALP-POS-fe871b40-10
0.426
ALP-UNI-ba800595-2
0.426
ALF-EVA-82cf4849-1
0.416
ALF-EVA-82cf4849-2
0.404
DAV-ILL-03f0d021-1
0.392
PET-UNK-e274cad4-4
0.381
BEN-DND-02317c5c-7
0.371
NAU-LAT-b7d8c353-2
0.364
ALF-EVA-b701bd13-6
0.358
ALF-EVA-b701bd13-4
0.353
BEN-DND-a7517465-10
0.352
MIC-UNK-91acba05-5
0.352
ALP-POS-477dc5b7-2
0.352
PET-UNK-b1ef24dc-9
0.352
BEN-DND-c852c98b-8
0.352
EDJ-MED-92e193ae-1
0.352
EDJ-MED-92e193ae-2
0.352
PET-UNK-b1ef24dc-11
0.352
PET-UNK-b1ef24dc-10
0.349
PET-UNK-b1ef24dc-12
0.349
PET-UNK-7f7e354d-2
0.346
PET-UNK-e274cad4-9
0.346
JUL-TUD-06b2044f-49
0.337
MAT-POS-86c60949-2
0.330
BEN-DND-d1eb1f41-10
0.330
BEN-DND-c852c98b-9
0.327
BEN-DND-a7517465-9
0.327
VLA-UNK-8e76d113-2
0.327
EDJ-MED-c7fc9efa-1
0.324
BEN-DND-34fc7f90-7
0.321
BEN-DND-d1eb1f41-3
0.319
ALP-UNI-ba800595-1
0.318
MIK-UNK-78dbf1b8-1
0.315
ALP-POS-4483ae88-4
0.315
MIK-UNK-58cd43d0-1
0.315
ALF-EVA-b701bd13-3
0.315
BEN-DND-34fc7f90-6
0.315
VLA-UNK-8e76d113-1
0.307
ALF-EVA-82cf4849-5
0.306
JUL-TUD-06b2044f-2
0.305
JUL-TUD-06b2044f-50
0.304
BEN-DND-02317c5c-6
0.303
ALP-POS-fe871b40-16
0.303
VLA-UNK-56836b69-1
0.303
MIC-UNK-8758c41d-3
0.303
ALP-POS-e6e0c683-3
0.301
ALP-POS-fe871b40-6
0.300
BEN-DND-34fc7f90-5
0.300
ROB-UNI-611831f5-2
0.300
BEN-DND-f06bfa8e-9
0.298
VLA-UNK-56836b69-4
0.296
ALP-POS-b3e0acc5-2
0.296
BEN-DND-a02b439d-14
0.296
KIM-UNI-60f168f5-1
0.295
EDJ-MED-c7fc9efa-2
0.295
MAT-POS-a2421bb6-2
0.295
MAT-POS-a2421bb6-1
0.294