Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@](O)(CO)C1 |
MW: | 509.17 |
Fraction sp3: | 0.37 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 111.99 |
cLogP: | 3.28 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-d203f206-39
0.793
EDJ-MED-d203f206-10
0.786
EDJ-MED-d203f206-37
0.723
EDJ-MED-d203f206-26
0.719
EDJ-MED-d203f206-43
0.719
ALP-UNI-76695c4f-10
0.717
KAD-UNI-8a629cb0-31
0.717
EDG-MED-ba1ac7b9-28
0.716
ALP-UNI-3496895b-7
0.709
EDJ-MED-d203f206-36
0.709
ALP-UNI-8e43a71e-7
0.709
EDJ-MED-d203f206-40
0.709
ALP-UNI-76695c4f-8
0.707
KAD-UNI-80f122c8-5
0.707
ALP-UNI-8e43a71e-9
0.707
KAD-UNI-8a629cb0-17
0.707
ALP-UNI-3496895b-8
0.707
ALP-UNI-3496895b-9
0.707
ALP-UNI-8e43a71e-8
0.707
EDJ-MED-d203f206-41
0.704
ALP-POS-5bb456a5-5
0.703
ALP-POS-2da19ca7-5
0.703
ALP-POS-5bb456a5-6
0.703
RAL-THA-58fba2bc-1
0.702
EDG-MED-971238d3-10
0.702
MAT-POS-45b13633-4
0.702
EDG-MED-ba1ac7b9-5
0.701
KAD-UNI-8a629cb0-21
0.695
ALP-UNI-8e43a71e-10
0.695
ALP-UNI-76695c4f-9
0.695
ALP-UNI-3496895b-10
0.695
ALP-POS-67d5babe-4
0.695
EDG-MED-ba1ac7b9-7
0.693
ALP-UNI-76695c4f-2
0.692
ALP-POS-2da19ca7-4
0.692
KAD-UNI-8a629cb0-5
0.692
EDJ-MED-d203f206-25
0.686
ALP-UNI-76695c4f-5
0.686
KAD-UNI-8a629cb0-8
0.686
EDG-MED-ba1ac7b9-2
0.684
KAD-UNI-8a629cb0-33
0.681
ALP-POS-5bb456a5-10
0.681
ALP-POS-2da19ca7-1
0.681
ALP-POS-5bb456a5-9
0.681
EDG-MED-ba1ac7b9-32
0.681
EDG-MED-ba1ac7b9-1
0.678
EDG-MED-ba1ac7b9-31
0.678
ALP-UNI-3496895b-6
0.675
ALP-UNI-8e43a71e-6
0.675
EDG-MED-ba1ac7b9-25
0.675
EDG-MED-ba1ac7b9-4
0.675
KAD-UNI-80f122c8-4
0.675
KAD-UNI-8a629cb0-15
0.675
ALP-UNI-76695c4f-7
0.675
EDJ-MED-d203f206-19
0.672
EDJ-MED-d203f206-27
0.672
ALP-POS-5bb456a5-7
0.669
ALP-POS-5bb456a5-8
0.669
ALP-POS-2da19ca7-2
0.669
EDG-MED-ba1ac7b9-33
0.669
MAT-POS-5d65ec79-2
0.667
MAT-POS-f9802937-5
0.667
EDJ-MED-d203f206-42
0.667
MAT-POS-f9802937-6
0.667
ALP-POS-67d5babe-3
0.667
EDJ-MED-d203f206-38
0.664
ALP-UNI-8e43a71e-11
0.661
ALP-UNI-3496895b-11
0.661
EDG-MED-ba1ac7b9-14
0.661
EDJ-MED-d203f206-22
0.661
MAT-POS-5d65ec79-1
0.661
MAT-POS-f9802937-3
0.661
MAT-POS-45b13633-5
0.661
MAT-POS-f9802937-4
0.661
KAD-UNI-8a629cb0-7
0.659
KAD-UNI-80f122c8-3
0.659
EDJ-MED-d203f206-35
0.659
ALP-UNI-76695c4f-4
0.659
EDJ-MED-d203f206-8
0.658
EDG-MED-971238d3-2
0.657
MAT-POS-9db1e783-2
0.657
EDJ-MED-d203f206-15
0.653
EDJ-MED-d203f206-30
0.650
EDG-MED-ba1ac7b9-15
0.650
EDJ-MED-d203f206-21
0.646
ALP-UNI-8e43a71e-2
0.645
ALP-UNI-3496895b-2
0.645
KAD-UNI-8a629cb0-42
0.644
EDG-MED-ba1ac7b9-13
0.644
ALP-POS-2da19ca7-3
0.643
EDG-MED-ba1ac7b9-27
0.642
RAL-THA-58fba2bc-3
0.639
EDG-MED-971238d3-3
0.639
EDG-MED-ba1ac7b9-3
0.638
ALP-POS-5bb456a5-3
0.638
ALP-POS-2da19ca7-6
0.638
EDJ-MED-d203f206-6
0.638
ALP-POS-5bb456a5-4
0.638
EDG-MED-ba1ac7b9-20
0.637
DAR-DIA-ecdbc7dd-4
0.636