Molecular Properties | |
SMILES: | Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1 |
MW: | 545.19 |
Fraction sp3: | 0.36 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 115.13 |
cLogP: | 3.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-2da19ca7-4
1.000
KAD-UNI-8a629cb0-5
1.000
ALP-POS-2da19ca7-5
0.776
ALP-POS-5bb456a5-5
0.776
ALP-POS-5bb456a5-6
0.776
ALP-UNI-8e43a71e-9
0.765
ALP-UNI-3496895b-9
0.765
KAD-UNI-8a629cb0-17
0.765
KAD-UNI-80f122c8-5
0.765
ALP-UNI-76695c4f-8
0.765
EDG-MED-ba1ac7b9-28
0.744
ALP-POS-67d5babe-4
0.737
ALP-POS-2da19ca7-6
0.718
ALP-POS-5bb456a5-4
0.718
ALP-POS-5bb456a5-3
0.718
ALP-UNI-3496895b-11
0.715
ALP-UNI-8e43a71e-11
0.715
EDJ-MED-d203f206-37
0.707
KAD-UNI-8a629cb0-8
0.700
ALP-UNI-76695c4f-5
0.700
ALP-POS-2da19ca7-1
0.694
ALP-POS-5bb456a5-10
0.694
EDG-MED-ba1ac7b9-32
0.694
EDJ-MED-d203f206-10
0.694
ALP-POS-5bb456a5-9
0.694
EDJ-MED-d203f206-40
0.694
EDG-MED-ba1ac7b9-1
0.692
EDG-MED-ba1ac7b9-7
0.692
EDJ-MED-d203f206-9
0.692
ALP-UNI-3496895b-8
0.692
ALP-UNI-8e43a71e-8
0.692
EDJ-MED-d203f206-26
0.689
EDJ-MED-d203f206-43
0.689
EDG-MED-ba1ac7b9-4
0.689
ALP-UNI-76695c4f-10
0.686
KAD-UNI-8a629cb0-31
0.686
EDG-MED-ba1ac7b9-5
0.686
EDJ-MED-d203f206-25
0.686
ALP-POS-5bb456a5-7
0.683
ALP-POS-2da19ca7-2
0.683
EDG-MED-ba1ac7b9-33
0.683
ALP-POS-5bb456a5-8
0.683
KAD-UNI-8a629cb0-33
0.680
ALP-UNI-3496895b-7
0.680
ALP-UNI-8e43a71e-7
0.680
EDG-MED-ba1ac7b9-31
0.677
EDJ-MED-d203f206-22
0.675
KAD-UNI-8a629cb0-15
0.675
ALP-UNI-76695c4f-7
0.675
ALP-UNI-3496895b-6
0.675
ALP-UNI-8e43a71e-6
0.675
KAD-UNI-80f122c8-4
0.675
EDG-MED-ba1ac7b9-14
0.675
EDG-MED-ba1ac7b9-25
0.675
EDG-MED-ba1ac7b9-13
0.672
EDJ-MED-d203f206-39
0.672
EDJ-MED-d203f206-21
0.672
EDG-MED-ba1ac7b9-2
0.669
ALP-UNI-76695c4f-9
0.667
EDJ-MED-d203f206-36
0.667
ALP-UNI-3496895b-10
0.667
KAD-UNI-8a629cb0-21
0.667
ALP-UNI-8e43a71e-10
0.667
EDJ-MED-d203f206-30
0.664
EDG-MED-ba1ac7b9-15
0.664
EDJ-MED-d203f206-14
0.661
KAD-UNI-8a629cb0-7
0.659
ALP-UNI-76695c4f-4
0.659
KAD-UNI-80f122c8-3
0.659
EDJ-MED-d203f206-16
0.659
EDJ-MED-d203f206-27
0.659
EDG-MED-ba1ac7b9-12
0.659
EDJ-MED-d203f206-35
0.659
KAD-UNI-8a629cb0-6
0.656
ALP-UNI-76695c4f-3
0.656
EDG-MED-971238d3-10
0.655
RAL-THA-58fba2bc-1
0.655
MAT-POS-45b13633-4
0.655
ALP-POS-67d5babe-3
0.654
MAT-POS-5d65ec79-2
0.652
MAT-POS-f9802937-5
0.652
MAT-POS-f9802937-6
0.652
ALP-UNI-3496895b-3
0.648
ALP-UNI-76695c4f-6
0.648
ALP-UNI-8e43a71e-3
0.648
KAD-UNI-80f122c8-2
0.648
EDJ-MED-d203f206-41
0.648
KAD-UNI-8a629cb0-10
0.648
EDJ-MED-d203f206-24
0.646
MAT-POS-5d65ec79-1
0.646
MAT-POS-45b13633-5
0.646
MAT-POS-f9802937-3
0.646
MAT-POS-f9802937-4
0.646
EDJ-MED-d203f206-8
0.645
KAD-UNI-8a629cb0-42
0.645
EDJ-MED-d203f206-19
0.645
ALP-POS-2da19ca7-3
0.643
EDG-MED-ba1ac7b9-27
0.643
EDJ-MED-d203f206-42
0.640
ALP-UNI-3496895b-13
0.638