Molecular Properties | |
SMILES: | O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21 |
MW: | 342.12 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 2 |
TPSA: | 66.05 |
cLogP: | 2.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-06c53477-4
1.000
DAR-DIA-06c53477-5
1.000
BEN-DND-d1eb1f41-5
0.701
BEN-DND-d1eb1f41-1
0.701
DAR-DIA-06c53477-3
0.694
DAR-DIA-06c53477-1
0.694
DAR-DIA-06c53477-2
0.694
BEN-DND-d1eb1f41-2
0.670
BEN-DND-a7517465-8
0.615
BEN-DND-c852c98b-10
0.615
PET-UNK-e274cad4-4
0.581
EDJ-MED-92e193ae-1
0.548
MIC-UNK-91acba05-5
0.548
PET-UNK-b1ef24dc-9
0.548
PET-UNK-b1ef24dc-11
0.548
EDJ-MED-92e193ae-2
0.548
ALP-POS-477dc5b7-2
0.548
PET-UNK-b1ef24dc-12
0.543
PET-UNK-b1ef24dc-10
0.543
PET-UNK-7f7e354d-2
0.537
PET-UNK-e274cad4-9
0.537
BEN-DND-d1eb1f41-10
0.510
MAT-POS-86c60949-2
0.510
BEN-DND-d1eb1f41-3
0.490
ALP-UNI-8d415491-2
0.485
BEN-DND-02317c5c-6
0.485
EDG-MED-fe7487f8-4
0.473
ALF-EVA-a24cc7ce-3
0.464
NAU-LAT-b7d8c353-2
0.437
BEN-DND-c852c98b-8
0.426
BEN-DND-a7517465-10
0.426
BEN-DND-f06bfa8e-6
0.412
DAR-DIA-5a24bef0-2
0.400
BEN-DND-c852c98b-9
0.394
BEN-DND-a7517465-9
0.394
MIK-UNK-78dbf1b8-1
0.383
MIK-UNK-58cd43d0-1
0.383
ALP-POS-4483ae88-4
0.383
ALP-UNI-ba800595-2
0.377
ALP-POS-fe871b40-10
0.377
MAT-POS-e69ad64a-1
0.373
MAR-UCB-6ab2ec87-1
0.369
ALP-UNI-8d415491-3
0.369
EDJ-MED-ee742daa-2
0.366
ALP-UNI-8d415491-1
0.366
ALP-POS-b3e0acc5-2
0.365
EDJ-MED-611d11e7-5
0.364
ALP-UNI-8d415491-6
0.364
MAT-POS-ec6d90b7-5
0.364
ALF-EVA-82cf4849-10
0.364
EDJ-MED-611d11e7-11
0.362
MAT-POS-78e1d523-5
0.362
MAT-POS-f9802937-9
0.362
MAT-POS-78e1d523-6
0.362
MAT-POS-a2421bb6-1
0.362
ALP-UNI-3735e77e-4
0.362
MAT-POS-f9802937-8
0.362
ALP-UNI-8d415491-4
0.362
MAT-POS-a2421bb6-2
0.361
ERI-UCB-b3e6b0c2-2
0.361
ERI-UCB-b3e6b0c2-5
0.359
ERI-UCB-b3e6b0c2-11
0.358
JUL-TUD-06b2044f-49
0.356
ALF-EVA-82cf4849-9
0.356
ALF-EVA-82cf4849-1
0.355
ALP-POS-e6e0c683-3
0.355
ALF-EVA-82cf4849-7
0.355
BEN-DND-f06bfa8e-9
0.351
ALP-UNI-8d415491-5
0.351
EDJ-MED-611d11e7-2
0.351
ALP-POS-4483ae88-3
0.350
BEN-DND-f06bfa8e-1
0.349
ALF-EVA-82cf4849-2
0.345
ALF-EVA-82cf4849-6
0.345
MIC-UNK-b904ca85-2
0.343
ALF-EVA-b701bd13-1
0.342
MIC-UNK-b904ca85-4
0.342
ALF-EVA-b701bd13-2
0.342
PET-UNK-2c6614b6-1
0.342
BEN-DND-f06bfa8e-10
0.342
ADA-UCB-6c2cb422-2
0.340
MAT-POS-ec6d90b7-6
0.339
MIC-UNK-b904ca85-1
0.339
EDJ-MED-611d11e7-8
0.339
MAT-POS-96f51285-6
0.339
MIC-UNK-b904ca85-3
0.339
ALP-UNI-ba800595-1
0.336
PET-UNK-e274cad4-2
0.336
ERI-UCB-b3e6b0c2-16
0.336
ALP-POS-fe871b40-2
0.333
ROB-UNI-322e8f70-2
0.330
EDJ-MED-c7fc9efa-1
0.330
PET-UNK-b38839dc-15
0.330
EDJ-MED-fb4b7746-3
0.327
EDG-MED-0e5afe9d-2
0.327
PET-UNK-2c6614b6-8
0.327
PET-UNK-b1ef24dc-15
0.327
BEN-DND-02317c5c-7
0.327
BEN-DND-f06bfa8e-5
0.327
EDJ-MED-b7309adf-2
0.327