Molecular Properties | |
SMILES: | N#CCCN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1 |
MW: | 517.19 |
Fraction sp3: | 0.36 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 98.56 |
cLogP: | 4.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-UNI-8e43a71e-7
1.000
ALP-UNI-3496895b-8
0.818
ALP-UNI-8e43a71e-8
0.818
ALP-POS-5bb456a5-9
0.772
ALP-POS-5bb456a5-10
0.772
ALP-POS-2da19ca7-1
0.772
KAD-UNI-8a629cb0-33
0.757
KAD-UNI-8a629cb0-21
0.757
ALP-UNI-76695c4f-9
0.757
ALP-UNI-3496895b-10
0.757
ALP-UNI-8e43a71e-10
0.757
ALP-UNI-76695c4f-5
0.733
KAD-UNI-8a629cb0-8
0.733
EDG-MED-ba1ac7b9-32
0.726
EDJ-MED-d203f206-37
0.726
EDG-MED-ba1ac7b9-14
0.720
EDG-MED-ba1ac7b9-5
0.718
ALP-POS-2da19ca7-2
0.714
ALP-POS-5bb456a5-7
0.714
EDG-MED-ba1ac7b9-33
0.714
ALP-POS-5bb456a5-8
0.714
EDJ-MED-d203f206-36
0.712
EDJ-MED-d203f206-9
0.709
EDG-MED-ba1ac7b9-31
0.708
EDJ-MED-d203f206-25
0.703
KAD-UNI-80f122c8-5
0.695
ALP-UNI-8e43a71e-9
0.695
KAD-UNI-8a629cb0-17
0.695
ALP-UNI-76695c4f-8
0.695
ALP-UNI-3496895b-9
0.695
ALP-UNI-8e43a71e-6
0.692
KAD-UNI-80f122c8-4
0.692
KAD-UNI-8a629cb0-15
0.692
ALP-UNI-3496895b-6
0.692
ALP-UNI-76695c4f-7
0.692
EDG-MED-ba1ac7b9-28
0.689
EDJ-MED-d203f206-10
0.683
ALP-POS-67d5babe-4
0.683
ALP-UNI-76695c4f-2
0.680
ALP-POS-2da19ca7-4
0.680
KAD-UNI-8a629cb0-5
0.680
EDJ-MED-d203f206-26
0.678
EDJ-MED-d203f206-43
0.678
ALP-POS-2da19ca7-5
0.678
ALP-POS-5bb456a5-6
0.678
EDG-MED-ba1ac7b9-25
0.678
ALP-POS-5bb456a5-5
0.678
ALP-UNI-76695c4f-10
0.675
KAD-UNI-8a629cb0-31
0.675
RAL-THA-58fba2bc-1
0.673
EDG-MED-971238d3-10
0.673
MAT-POS-45b13633-4
0.673
EDG-MED-ba1ac7b9-7
0.667
ALP-UNI-3496895b-11
0.664
ALP-UNI-8e43a71e-11
0.664
EDG-MED-ba1ac7b9-4
0.664
EDJ-MED-d203f206-41
0.664
EDJ-MED-d203f206-39
0.661
EDG-MED-ba1ac7b9-27
0.659
EDG-MED-ba1ac7b9-2
0.658
EDJ-MED-d203f206-40
0.656
MAT-POS-f9802937-6
0.655
MAT-POS-5d65ec79-2
0.655
MAT-POS-f9802937-5
0.655
EDJ-MED-d203f206-38
0.653
EDG-MED-ba1ac7b9-15
0.653
EDG-MED-ba1ac7b9-1
0.653
DAR-DIA-ecdbc7dd-13
0.651
EDG-MED-ba1ac7b9-8
0.650
DAR-DIA-ecdbc7dd-18
0.649
MAT-POS-f9802937-3
0.649
MAT-POS-f9802937-4
0.649
MAT-POS-45b13633-5
0.649
MAT-POS-5d65ec79-1
0.649
EDG-MED-ba1ac7b9-13
0.647
EDG-MED-ba1ac7b9-6
0.644
ALP-POS-5bb456a5-3
0.641
ALP-POS-2da19ca7-6
0.641
EDJ-MED-d203f206-6
0.641
ALP-POS-5bb456a5-4
0.641
EDG-MED-ba1ac7b9-20
0.640
EDJ-MED-d203f206-32
0.638
EDJ-MED-d203f206-22
0.636
KAD-UNI-80f122c8-3
0.635
EDJ-MED-d203f206-35
0.635
KAD-UNI-8a629cb0-7
0.635
ALP-UNI-76695c4f-4
0.635
EDJ-MED-d203f206-27
0.635
KAD-UNI-8a629cb0-42
0.633
EDJ-MED-d203f206-19
0.633
ALP-POS-2da19ca7-3
0.633
KAD-UNI-8a629cb0-6
0.633
ALP-UNI-76695c4f-3
0.633
ALP-POS-67d5babe-3
0.630
EDJ-MED-d203f206-15
0.629
ALP-UNI-3496895b-13
0.628
ALP-UNI-8e43a71e-13
0.628
EDJ-MED-d203f206-20
0.627
EDJ-MED-d203f206-30
0.626
EDJ-MED-d203f206-14
0.625