Molecular Properties | |
SMILES: | Nc1cncc2c1CCCN2C(=O)[C@@H]1CCNc2ccc(Cl)cc21 |
MW: | 342.12 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 1 |
TPSA: | 71.25 |
cLogP: | 3.2 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
DAR-DIA-5a24bef0-5
0.726
DAR-DIA-5a24bef0-1
0.591
DAR-DIA-5a24bef0-13
0.565
DAR-DIA-5a24bef0-4
0.485
DAR-DIA-5a24bef0-10
0.485
DAR-DIA-5a24bef0-7
0.485
DAR-DIA-5a24bef0-16
0.438
DAR-DIA-5a24bef0-14
0.438
DAR-DIA-5a24bef0-15
0.438
ALP-POS-cd485364-2
0.438
DAR-DIA-5a24bef0-17
0.423
PET-UNK-b1ef24dc-11
0.422
PET-UNK-b1ef24dc-9
0.422
DAR-DIA-5a24bef0-8
0.417
PET-UNK-e274cad4-4
0.410
DAR-DIA-5a24bef0-9
0.410
DAR-DIA-5a24bef0-6
0.410
EDJ-MED-92e193ae-1
0.408
MIC-UNK-91acba05-5
0.408
ALP-POS-477dc5b7-2
0.408
EDJ-MED-92e193ae-2
0.408
BEN-DND-d1eb1f41-1
0.406
DAR-DIA-06c53477-4
0.400
DAR-DIA-06c53477-6
0.400
DAR-DIA-06c53477-5
0.400
PET-UNK-e274cad4-9
0.400
MAT-POS-e69ad64a-1
0.394
EDG-MED-fe7487f8-4
0.394
BEN-DND-d1eb1f41-5
0.393
PET-UNK-b1ef24dc-10
0.390
DAR-DIA-5a24bef0-3
0.389
PET-UNK-7f7e354d-2
0.387
BEN-DND-d1eb1f41-10
0.382
MAT-POS-86c60949-2
0.382
BEN-DND-d1eb1f41-2
0.378
PET-UNK-b1ef24dc-12
0.377
BEN-DND-02317c5c-6
0.368
KIM-UNI-7d12df64-4
0.362
BEN-DND-d1eb1f41-3
0.357
DAR-DIA-6a49afbe-10
0.310
ERI-UCB-b3e6b0c2-11
0.307
MAR-UCB-6ab2ec87-1
0.303
ERI-UCB-b3e6b0c2-2
0.298
ERI-UCB-b3e6b0c2-5
0.290
RAL-THA-4aa06b95-1
0.287
BEN-DND-f06bfa8e-6
0.283
MIC-UNK-91acba05-6
0.281
EDG-MED-5d232de5-6
0.281
RAL-THA-8416115c-2
0.281
EDG-MED-5d232de5-5
0.281
ERI-UCB-b3e6b0c2-16
0.279
DAR-DIA-0f2f46c9-13
0.275
DAR-DIA-0f2f46c9-14
0.275
DAR-DIA-b4e9dd8d-2
0.274
DAR-DIA-b4e9dd8d-4
0.274
DAR-DIA-b4e9dd8d-5
0.274
DAR-DIA-0f2f46c9-3
0.274
DAR-DIA-0f2f46c9-1
0.274
DAR-DIA-0f2f46c9-2
0.274
EDJ-MED-a6bd50ad-1
0.272
MAT-POS-43c25e9b-2
0.272
MIC-UNK-45817b9b-1
0.272
MAT-POS-43c25e9b-1
0.272
ALP-UNI-8d415491-2
0.272
RAL-THA-952697e1-3
0.270
MAT-POS-777f5926-2
0.270
EDJ-MED-12c4873b-5
0.270
RAL-THA-952697e1-4
0.270
ROB-UNI-322e8f70-2
0.270
BEN-DND-d1eb1f41-9
0.270
RAL-THA-4aa06b95-2
0.269
ALF-EVA-82cf4849-10
0.269
ERI-UCB-b3e6b0c2-8
0.268
RAL-THA-4aa06b95-5
0.268
ALP-UNI-8d415491-3
0.268
DAR-DIA-0f2f46c9-10
0.267
ALP-UNI-ba800595-2
0.267
ALP-POS-fe871b40-10
0.267
RAL-THA-8416115c-8
0.267
RAL-THA-4aa06b95-4
0.267
ALF-EVA-a24cc7ce-3
0.265
EDG-MED-5d232de5-4
0.265
DAR-DIA-0f2f46c9-4
0.265
EDG-MED-5d232de5-3
0.265
RAL-THA-c11c1343-1
0.265
ALP-POS-966f8da6-2
0.265
DAR-DIA-0f2f46c9-5
0.265
DAR-DIA-0f2f46c9-6
0.265
MAT-POS-78e1d523-6
0.263
BEN-DND-f2e727cd-2
0.263
ALP-UNI-3735e77e-4
0.263
MAT-POS-78e1d523-5
0.263
MAT-POS-f9802937-9
0.263
MAT-POS-f9802937-8
0.263
ALP-POS-fe871b40-2
0.263
RAL-THA-8416115c-6
0.262
MAR-UCB-6ab2ec87-7
0.261
BEN-DND-d1eb1f41-8
0.261
DAR-DIA-0f2f46c9-11
0.261
ALF-EVA-82cf4849-7
0.261