Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H]1c1nnn[nH]1 |
MW: | 517.16 |
Fraction sp3: | 0.31 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 125.99 |
cLogP: | 3.81 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDG-MED-ba1ac7b9-12
1.000
EDJ-MED-d203f206-14
0.812
EDJ-MED-d203f206-21
0.748
EDJ-MED-d203f206-22
0.726
EDJ-MED-d203f206-42
0.717
EDG-MED-ba1ac7b9-1
0.716
EDG-MED-ba1ac7b9-11
0.715
EDG-MED-ba1ac7b9-10
0.715
EDJ-MED-d203f206-41
0.712
EDJ-MED-d203f206-8
0.708
EDG-MED-ba1ac7b9-2
0.707
EDJ-MED-d203f206-30
0.700
EDG-MED-ba1ac7b9-9
0.698
EDJ-MED-d203f206-15
0.689
EDG-MED-ba1ac7b9-7
0.686
EDJ-MED-d203f206-43
0.683
EDJ-MED-d203f206-26
0.683
KAD-UNI-8a629cb0-42
0.681
EDG-MED-ba1ac7b9-13
0.681
ALP-POS-5bb456a5-5
0.669
ALP-POS-2da19ca7-5
0.669
ALP-POS-5bb456a5-6
0.669
EDJ-MED-d203f206-19
0.667
ALP-UNI-3496895b-2
0.667
ALP-UNI-8e43a71e-2
0.667
EDJ-MED-d203f206-10
0.661
ALP-UNI-76695c4f-2
0.659
ALP-POS-2da19ca7-4
0.659
KAD-UNI-8a629cb0-5
0.659
EDJ-MED-d203f206-38
0.659
EDG-MED-ba1ac7b9-15
0.659
EDJ-MED-d203f206-3
0.656
ALP-UNI-76695c4f-6
0.656
ALP-UNI-8e43a71e-3
0.656
ALP-UNI-3496895b-3
0.656
KAD-UNI-80f122c8-2
0.656
KAD-UNI-8a629cb0-10
0.656
EDJ-MED-d203f206-27
0.654
EDJ-MED-d203f206-33
0.653
EDG-MED-ba1ac7b9-21
0.651
EDG-MED-ba1ac7b9-27
0.651
MAT-POS-45b13633-4
0.649
RAL-THA-58fba2bc-1
0.649
EDG-MED-971238d3-10
0.649
ALP-UNI-8e43a71e-1
0.646
ALP-UNI-3496895b-1
0.646
MAT-POS-5d65ec79-2
0.646
MAT-POS-f9802937-5
0.646
MAT-POS-f9802937-6
0.646
ALP-UNI-8e43a71e-11
0.643
ALP-UNI-3496895b-11
0.643
EDG-MED-ba1ac7b9-19
0.643
EDG-MED-ba1ac7b9-8
0.642
MAT-POS-f9802937-3
0.640
MAT-POS-f9802937-4
0.640
MAT-POS-5d65ec79-1
0.640
EDG-MED-ba1ac7b9-28
0.640
EDJ-MED-d203f206-11
0.640
ALP-POS-5bb456a5-10
0.635
ALP-POS-2da19ca7-1
0.635
ALP-POS-5bb456a5-9
0.635
EDG-MED-ba1ac7b9-3
0.633
EDG-MED-ba1ac7b9-18
0.633
EDG-MED-ba1ac7b9-20
0.633
KAD-UNI-8a629cb0-17
0.632
ALP-UNI-76695c4f-8
0.632
ALP-UNI-3496895b-9
0.632
KAD-UNI-80f122c8-5
0.632
ALP-UNI-8e43a71e-9
0.632
EDG-MED-ba1ac7b9-22
0.632
EDJ-MED-d203f206-37
0.631
EDG-MED-ba1ac7b9-4
0.630
EDJ-MED-d203f206-35
0.628
EDJ-MED-d203f206-39
0.627
EDJ-MED-d203f206-25
0.627
MAT-POS-45b13633-5
0.626
ALP-UNI-76695c4f-10
0.626
KAD-UNI-8a629cb0-31
0.626
EDG-MED-ba1ac7b9-23
0.625
EDG-MED-ba1ac7b9-26
0.625
ALP-POS-67d5babe-3
0.623
ALP-UNI-76695c4f-9
0.622
ALP-UNI-3496895b-10
0.622
EDG-MED-ba1ac7b9-32
0.622
ALP-UNI-8e43a71e-10
0.622
ALP-POS-67d5babe-4
0.622
KAD-UNI-8a629cb0-21
0.622
EDJ-MED-d203f206-40
0.622
EDG-MED-ba1ac7b9-31
0.620
EDJ-MED-d203f206-9
0.619
EDG-MED-ba1ac7b9-30
0.619
ALP-UNI-8e43a71e-8
0.619
ALP-UNI-3496895b-8
0.619
KAD-UNI-8a629cb0-15
0.617
ALP-UNI-3496895b-6
0.617
ALP-UNI-76695c4f-7
0.617
ALP-UNI-8e43a71e-6
0.617
KAD-UNI-80f122c8-4
0.617
KAD-UNI-8a629cb0-8
0.614
ALP-UNI-76695c4f-5
0.614