Molecular Properties | |
SMILES: | Nc1cncc2c1CCCN2C(=O)[C@@H]1CNc2ccc(Cl)cc21 |
MW: | 328.11 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 1 |
TPSA: | 71.25 |
cLogP: | 2.81 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
DAR-DIA-5a24bef0-2
0.726
DAR-DIA-5a24bef0-13
0.584
DAR-DIA-5a24bef0-1
0.559
DAR-DIA-5a24bef0-10
0.485
DAR-DIA-5a24bef0-7
0.485
DAR-DIA-5a24bef0-4
0.470
ALP-POS-cd485364-2
0.452
DAR-DIA-5a24bef0-16
0.436
DAR-DIA-5a24bef0-14
0.436
DAR-DIA-5a24bef0-17
0.436
DAR-DIA-5a24bef0-15
0.436
DAR-DIA-5a24bef0-8
0.430
DAR-DIA-5a24bef0-9
0.408
DAR-DIA-5a24bef0-6
0.408
DAR-DIA-5a24bef0-3
0.400
MAR-UCB-6ab2ec87-1
0.376
ERI-UCB-b3e6b0c2-11
0.364
ERI-UCB-b3e6b0c2-2
0.355
ERI-UCB-b3e6b0c2-5
0.331
ERI-UCB-b3e6b0c2-8
0.330
PET-UNK-b1ef24dc-11
0.327
PET-UNK-b1ef24dc-9
0.327
DAR-DIA-b4e9dd8d-2
0.325
DAR-DIA-b4e9dd8d-4
0.325
DAR-DIA-b4e9dd8d-5
0.325
ERI-UCB-b3e6b0c2-16
0.319
PET-UNK-e274cad4-4
0.318
BEN-DND-d1eb1f41-1
0.315
EDJ-MED-92e193ae-1
0.315
MIC-UNK-91acba05-5
0.315
ALP-POS-477dc5b7-2
0.315
EDJ-MED-92e193ae-2
0.315
DAR-DIA-06c53477-4
0.309
DAR-DIA-06c53477-6
0.309
DAR-DIA-06c53477-5
0.309
PET-UNK-e274cad4-9
0.309
BEN-DND-d1eb1f41-10
0.307
MAT-POS-86c60949-2
0.307
BEN-DND-d1eb1f41-5
0.304
KIM-UNI-7d12df64-4
0.302
PET-UNK-b1ef24dc-10
0.300
EDG-MED-fe7487f8-4
0.298
MAT-POS-e69ad64a-1
0.296
BEN-DND-d1eb1f41-2
0.293
BEN-DND-02317c5c-6
0.291
PET-UNK-b1ef24dc-12
0.288
PET-UNK-7f7e354d-2
0.286
RAL-THA-4aa06b95-1
0.283
EDJ-MED-a6bd50ad-1
0.279
MAT-POS-43c25e9b-2
0.279
MIC-UNK-45817b9b-1
0.279
MAT-POS-43c25e9b-1
0.279
MIC-UNK-91acba05-6
0.277
EDG-MED-5d232de5-6
0.277
RAL-THA-8416115c-2
0.277
EDG-MED-5d232de5-5
0.277
BEN-DND-d1eb1f41-9
0.277
RAL-THA-4aa06b95-2
0.276
BEN-DND-d1eb1f41-3
0.275
PET-UNK-7279c968-1
0.272
BEN-DND-d1eb1f41-8
0.268
RAL-THA-8416115c-14
0.266
ROB-UNI-322e8f70-2
0.265
RAL-THA-4aa06b95-5
0.264
PET-UNK-7279c968-4
0.263
PET-UNK-b38839dc-12
0.263
RAL-THA-4aa06b95-4
0.263
EDJ-MED-28b38b9b-1
0.262
EDG-MED-5d232de5-4
0.261
EDJ-MED-dd2a8363-3
0.261
EDG-MED-5d232de5-3
0.261
RAL-THA-c11c1343-1
0.261
ALP-POS-966f8da6-2
0.261
DAR-DIA-6a49afbe-10
0.261
DAR-DIA-0f2f46c9-13
0.261
DAR-DIA-0f2f46c9-14
0.261
PET-UNK-7279c968-2
0.259
DAR-DIA-0f2f46c9-3
0.259
DAR-DIA-0f2f46c9-1
0.259
DAR-DIA-0f2f46c9-2
0.259
RAL-THA-8416115c-6
0.258
MAK-UNK-d508046f-10
0.258
ADA-UCB-6c2cb422-2
0.257
MAT-POS-865c3497-1
0.257
MAT-POS-22e8b45a-1
0.257
MAT-POS-865c3497-2
0.257
ROB-UNI-322e8f70-3
0.257
MIC-UNK-91acba05-1
0.257
DAR-DIA-0f2f46c9-11
0.256
DAR-DIA-0f2f46c9-12
0.254
RAL-THA-4aa06b95-3
0.254
DAR-DIA-0f2f46c9-10
0.252
RAL-THA-8416115c-8
0.252
PET-UNK-7279c968-9
0.252
RAL-THA-8416115c-12
0.252
RAL-THA-8416115c-13
0.252
DAR-DIA-0f2f46c9-4
0.250
DAR-DIA-0f2f46c9-5
0.250
DAR-DIA-0f2f46c9-6
0.250
ALP-POS-4483ae88-4
0.248