Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](c2nnn[nH]2)C1 |
MW: | 531.18 |
Fraction sp3: | 0.33 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 125.99 |
cLogP: | 3.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-d203f206-43
0.754
EDJ-MED-d203f206-26
0.754
EDJ-MED-d203f206-16
0.748
EDG-MED-ba1ac7b9-12
0.748
EDJ-MED-d203f206-27
0.720
EDJ-MED-d203f206-14
0.709
ALP-POS-5bb456a5-5
0.696
ALP-POS-2da19ca7-5
0.696
ALP-POS-5bb456a5-6
0.696
ALP-POS-67d5babe-3
0.688
EDJ-MED-d203f206-25
0.680
EDJ-MED-d203f206-40
0.675
EDJ-MED-d203f206-10
0.675
ALP-UNI-76695c4f-2
0.672
ALP-POS-2da19ca7-4
0.672
KAD-UNI-8a629cb0-5
0.672
EDJ-MED-d203f206-35
0.667
EDG-MED-ba1ac7b9-7
0.659
EDJ-MED-d203f206-32
0.656
ALP-UNI-8e43a71e-11
0.656
ALP-UNI-3496895b-11
0.656
EDG-MED-ba1ac7b9-14
0.656
EDG-MED-ba1ac7b9-25
0.656
EDG-MED-ba1ac7b9-4
0.656
EDJ-MED-d203f206-22
0.656
EDJ-MED-d203f206-41
0.656
ALP-UNI-76695c4f-4
0.654
KAD-UNI-8a629cb0-7
0.654
KAD-UNI-80f122c8-3
0.654
EDJ-MED-d203f206-8
0.654
EDJ-MED-d203f206-39
0.654
EDJ-MED-d203f206-42
0.648
ALP-UNI-3496895b-9
0.646
ALP-UNI-76695c4f-8
0.646
KAD-UNI-80f122c8-5
0.646
EDJ-MED-d203f206-9
0.646
ALP-UNI-8e43a71e-9
0.646
KAD-UNI-8a629cb0-17
0.646
EDJ-MED-d203f206-30
0.646
EDJ-MED-d203f206-37
0.645
EDG-MED-ba1ac7b9-1
0.645
KAD-UNI-8a629cb0-15
0.643
ALP-UNI-76695c4f-7
0.643
ALP-UNI-3496895b-6
0.643
ALP-UNI-8e43a71e-6
0.643
KAD-UNI-80f122c8-4
0.643
EDJ-MED-d203f206-24
0.642
EDG-MED-ba1ac7b9-28
0.641
KAD-UNI-8a629cb0-8
0.641
ALP-UNI-76695c4f-5
0.641
ALP-UNI-76695c4f-10
0.640
EDJ-MED-d203f206-19
0.640
KAD-UNI-8a629cb0-31
0.640
EDG-MED-ba1ac7b9-2
0.637
EDG-MED-ba1ac7b9-32
0.636
ALP-POS-67d5babe-4
0.636
ALP-POS-5bb456a5-10
0.636
ALP-POS-2da19ca7-1
0.636
ALP-POS-5bb456a5-9
0.636
EDG-MED-ba1ac7b9-31
0.634
ALP-UNI-8e43a71e-8
0.633
ALP-UNI-3496895b-8
0.633
KAD-UNI-8a629cb0-42
0.627
EDG-MED-ba1ac7b9-13
0.627
ALP-POS-5bb456a5-7
0.626
ALP-POS-5bb456a5-8
0.626
ALP-POS-2da19ca7-2
0.626
EDG-MED-ba1ac7b9-33
0.626
KAD-UNI-8a629cb0-21
0.623
KAD-UNI-8a629cb0-33
0.623
ALP-UNI-3496895b-7
0.623
EDJ-MED-d203f206-15
0.623
EDJ-MED-d203f206-36
0.623
ALP-UNI-8e43a71e-10
0.623
ALP-UNI-8e43a71e-7
0.623
ALP-UNI-76695c4f-9
0.623
ALP-UNI-3496895b-10
0.623
ALP-POS-5bb456a5-3
0.622
ALP-POS-2da19ca7-6
0.622
ALP-POS-5bb456a5-4
0.622
RAL-THA-58fba2bc-1
0.621
EDG-MED-971238d3-10
0.621
MAT-POS-45b13633-4
0.621
EDG-MED-ba1ac7b9-15
0.620
MAT-POS-5d65ec79-2
0.619
MAT-POS-f9802937-5
0.619
MAT-POS-f9802937-6
0.619
ALP-UNI-8e43a71e-2
0.617
ALP-UNI-3496895b-2
0.617
EDG-MED-ba1ac7b9-5
0.615
EDG-MED-ba1ac7b9-27
0.614
EDG-MED-ba1ac7b9-11
0.612
EDG-MED-ba1ac7b9-10
0.612
EDJ-MED-d203f206-38
0.608
ALP-UNI-76695c4f-6
0.605
ALP-UNI-8e43a71e-3
0.605
KAD-UNI-80f122c8-2
0.605
ALP-UNI-3496895b-3
0.605
KAD-UNI-8a629cb0-10
0.605
EDJ-MED-d203f206-33
0.603