Molecular Properties | |
SMILES: | O=C1Nc2cncc3cccc(c23)OCCO[C@]12CCOc1ccc(Cl)cc12 |
MW: | 396.09 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 0 |
TPSA: | 69.68 |
cLogP: | 3.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-29afea89-2
JOH-UNI-df8adf26-3
0.670
JOH-UNI-df8adf26-1
0.629
JOH-UNI-df8adf26-5
0.495
JOH-UNI-df8adf26-4
0.485
JOH-UNI-6e27fddc-7
0.378
JOH-UNI-6e27fddc-1
0.378
EDJ-MED-a6bab6fb-1
0.378
MAT-POS-90505e2b-1
0.373
MAT-POS-ec6d90b7-1
0.373
MAT-POS-ec6d90b7-2
0.373
EDJ-MED-e78d5f1a-1
0.373
EDG-MED-a20b5824-2
0.361
JOH-UNI-6e27fddc-5
0.350
JOH-UNI-6e27fddc-6
0.350
DAR-DIA-0f7b7cd9-9
0.348
MAT-UNK-0990acaa-1
0.347
BEN-BAS-c2bc0d80-3
0.342
VLA-UCB-29506327-1
0.339
VLA-UNK-cf7facf1-1
0.339
VLA-UCB-34f3ed0c-11
0.339
BRU-THA-73c97d88-1
0.336
BEN-BAS-c2bc0d80-6
0.333
MAT-POS-94643566-1
0.333
NIR-THE-1e03c142-1
0.333
VLA-UCB-05e51b3f-5
0.333
VLA-UCB-50c39ae8-2
0.333
EDJ-MED-159244ea-2
0.330
MAT-POS-983b399a-2
0.330
EDG-MED-971238d3-9
0.328
EDG-MED-971238d3-3
0.328
JAG-UCB-706446eb-3
0.328
RAL-THA-58fba2bc-3
0.328
EDJ-MED-d203f206-20
0.325
DAR-DIA-ecdbc7dd-18
0.325
VLA-UCB-34f3ed0c-12
0.325
ALP-POS-477dc5b7-4
0.325
MAT-POS-983b399a-1
0.325
EDJ-MED-159244ea-1
0.325
MAT-POS-2905de8c-3
0.324
MAT-POS-9db1e783-1
0.324
EDG-MED-971238d3-1
0.324
DAR-DIA-0f7b7cd9-8
0.322
PET-UNK-0df12184-3
0.322
ALP-POS-5de921e7-2
0.319
PET-UNK-407a74a5-5
0.319
JAG-UCB-706446eb-2
0.317
BEN-BAS-c2bc0d80-7
0.316
MAT-POS-45b13633-4
0.316
PET-UNK-bcc8fd08-1
0.316
EDG-MED-971238d3-6
0.316
RAL-THA-58fba2bc-1
0.316
EDG-MED-971238d3-10
0.316
JOH-UNI-6e27fddc-4
0.316
EDG-MED-90036822-86
0.316
EDJ-MED-159244ea-3
0.316
MAT-POS-983b399a-3
0.316
ALP-UNI-76695c4f-10
0.315
KAD-UNI-8a629cb0-31
0.315
VLA-UNK-f702bf1c-7
0.315
VLA-UCB-34f3ed0c-15
0.315
EDJ-MED-d7486dd1-1
0.314
RAL-THA-e002e396-5
0.314
DAR-DIA-ecdbc7dd-13
0.314
VLA-UNK-ba665ac8-1
0.314
ALP-POS-477dc5b7-5
0.314
MAT-POS-e20a5dfb-1
0.314
PET-UNK-bcc8fd08-2
0.314
MAT-POS-e20a5dfb-2
0.314
ALP-POS-e0fe77e5-7
0.314
KAD-UNI-8a629cb0-8
0.313
ALP-UNI-76695c4f-5
0.313
EDJ-MED-d08626de-2
0.313
PET-UNK-29afea89-2
0.313
MAT-POS-9db1e783-2
0.313
EDG-MED-971238d3-2
0.313
EDJ-MED-d08626de-1
0.313
MAR-UCB-fd2e172f-25
0.313
PET-UNK-0df12184-4
0.313
EDG-MED-0e5afe9d-3
0.313
BEN-DND-a7517465-4
0.312
EDJ-MED-e4b030d8-13
0.312
MAT-POS-8e4737f4-1
0.312
DAR-DIA-6a508060-10
0.312
EDG-MED-90036822-48
0.311
EDG-MED-90036822-47
0.311
EDG-MED-10fcb19e-3
0.311
ALF-EVA-82cf4849-11
0.311
EDJ-MED-d203f206-40
0.311
EDG-MED-90036822-63
0.311
EDG-MED-90036822-29
0.311
RAL-THA-e002e396-2
0.311
RAL-THA-e002e396-1
0.311
EDG-MED-90036822-28
0.311
PET-UNK-29afea89-1
0.310
PET-UNK-f4e47ebd-17
0.310
EDJ-MED-611d11e7-10
0.310
MAT-POS-a5ef2d74-3
0.310
MIC-UNK-6e9f8a43-2
0.310
MAT-POS-a5ef2d74-2
0.310
EDJ-MED-611d11e7-4
0.310