Molecular Properties | |
SMILES: | O=C1Nc2cncc3cccc(c23)CCCO[C@]12CCOc1ccc(Cl)cc12 |
MW: | 394.11 |
Fraction sp3: | 0.27 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 0 |
TPSA: | 60.45 |
cLogP: | 4.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-29afea89-2
JOH-UNI-df8adf26-2
0.670
JOH-UNI-df8adf26-1
0.614
JOH-UNI-df8adf26-5
0.486
JOH-UNI-df8adf26-4
0.476
JOH-UNI-6e27fddc-1
0.362
JOH-UNI-6e27fddc-7
0.362
EDG-MED-a20b5824-2
0.357
MAT-POS-90505e2b-1
0.357
MAT-POS-ec6d90b7-1
0.357
MAT-POS-ec6d90b7-2
0.357
EDJ-MED-a6bab6fb-1
0.350
EDJ-MED-e78d5f1a-1
0.345
JOH-UNI-6e27fddc-5
0.336
JOH-UNI-6e27fddc-6
0.336
ALP-POS-e6e0c683-2
0.333
ALP-POS-93b3621f-2
0.333
DAR-DIA-6a508060-10
0.333
EDJ-MED-e4b030d8-13
0.333
DAR-DIA-0f7b7cd9-9
0.333
MAT-POS-8e4737f4-1
0.333
BEN-DND-a7517465-4
0.333
ALP-POS-e6e0c683-1
0.331
ALP-POS-5de921e7-2
0.328
BEN-BAS-c2bc0d80-3
0.328
MAT-UNK-88dc5cbd-1
0.325
RAL-THA-58fba2bc-3
0.325
EDG-MED-971238d3-3
0.325
VLA-UCB-34f3ed0c-11
0.325
VLA-UNK-cf7facf1-1
0.325
VLA-UCB-29506327-1
0.325
ALP-POS-e0fe77e5-7
0.322
MAT-POS-e20a5dfb-1
0.322
MAT-POS-e20a5dfb-2
0.322
ALP-POS-477dc5b7-5
0.322
NIR-THE-1e03c142-1
0.319
MIK-ENA-fc9ceda2-1
0.319
MAR-UCB-fd2e172f-29
0.317
EDG-MED-971238d3-9
0.314
JAG-UCB-706446eb-3
0.314
EDJ-MED-d203f206-20
0.313
VLA-UNK-ba665ac8-1
0.311
BRU-THA-73c97d88-1
0.311
MAT-POS-983b399a-1
0.311
ALP-POS-477dc5b7-4
0.311
EDJ-MED-159244ea-1
0.311
ALP-UNI-8e43a71e-13
0.310
MAT-POS-9db1e783-1
0.310
ALP-UNI-3496895b-13
0.310
EDG-MED-971238d3-1
0.310
DAR-DIA-0f7b7cd9-8
0.308
VLA-UCB-05e51b3f-5
0.308
PET-UNK-29afea89-1
0.308
MAT-POS-94643566-1
0.308
VLA-UCB-50c39ae8-2
0.308
BEN-BAS-c2bc0d80-6
0.308
EDG-MED-90036822-20
0.308
EDG-MED-4c68219f-12
0.306
EDG-MED-971238d3-8
0.306
RAL-THA-58fba2bc-2
0.306
MAR-UCB-fd2e172f-31
0.306
PET-UNK-407a74a5-5
0.305
JAG-UCB-706446eb-2
0.305
EDJ-MED-6864a934-10
0.305
FRA-DIA-13af2da5-2
0.304
VLA-UCB-551c2366-1
0.304
ALP-UNI-76695c4f-10
0.304
KAD-UNI-8a629cb0-31
0.304
DAR-DIA-e7614d05-1
0.303
PET-UNK-bcc8fd08-1
0.303
MAT-POS-45b13633-4
0.303
RAL-THA-58fba2bc-1
0.303
DAR-DIA-e7614d05-2
0.303
ALP-POS-93b3621f-1
0.303
DAR-DIA-e7614d05-3
0.303
EDG-MED-971238d3-6
0.303
EDG-MED-971238d3-10
0.303
EDG-MED-90036822-86
0.303
MAT-POS-983b399a-3
0.303
EDJ-MED-159244ea-3
0.303
EDJ-MED-6864a934-1
0.302
KAD-UNI-8a629cb0-8
0.302
ALP-UNI-76695c4f-5
0.302
MAT-POS-45b13633-3
0.301
PET-UNK-bcc8fd08-2
0.301
MAT-POS-e6dd326d-3
0.301
VLA-UCB-50c39ae8-3
0.301
ALP-POS-e0fe77e5-8
0.301
VLA-UCB-05e51b3f-6
0.301
VLA-UCB-34f3ed0c-12
0.301
KAD-UNI-8a629cb0-26
0.301
EDJ-MED-d08626de-1
0.300
PET-UNK-c761fc18-5
0.300
PET-UNK-0df12184-4
0.300
EDG-MED-0e5afe9d-3
0.300
MAT-POS-9db1e783-2
0.300
PET-UNK-29afea89-2
0.300
EDJ-MED-d08626de-2
0.300
EDG-MED-971238d3-2
0.300
EDG-MED-10fcb19e-3
0.299
EDG-MED-90036822-47
0.299