Molecular Properties | |
SMILES: | Cn1ncc2c(c1=O)CCN(C(=O)C[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)C2 |
MW: | 543.17 |
Fraction sp3: | 0.28 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 106.42 |
cLogP: | 3.62 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
ALP-UNI-76695c4f-3
1.000
ALP-POS-2da19ca7-3
0.742
ALP-UNI-3496895b-13
0.736
ALP-UNI-8e43a71e-13
0.736
ALP-UNI-76695c4f-10
0.664
KAD-UNI-8a629cb0-31
0.664
ALP-POS-5bb456a5-4
0.656
ALP-POS-2da19ca7-6
0.656
ALP-POS-5bb456a5-3
0.656
ALP-POS-2da19ca7-4
0.656
KAD-UNI-8a629cb0-5
0.656
ALP-UNI-76695c4f-2
0.656
ALP-UNI-8e43a71e-9
0.656
KAD-UNI-8a629cb0-17
0.656
ALP-UNI-76695c4f-8
0.656
KAD-UNI-80f122c8-5
0.656
ALP-UNI-3496895b-9
0.656
EDJ-MED-d203f206-37
0.656
MAT-POS-45b13633-4
0.646
EDG-MED-971238d3-10
0.646
RAL-THA-58fba2bc-1
0.646
ALP-POS-67d5babe-4
0.646
ALP-UNI-3496895b-8
0.643
ALP-UNI-8e43a71e-8
0.643
EDG-MED-ba1ac7b9-7
0.642
EDG-MED-ba1ac7b9-1
0.642
EDG-MED-ba1ac7b9-14
0.641
EDG-MED-ba1ac7b9-25
0.641
EDJ-MED-d203f206-26
0.640
EDJ-MED-d203f206-43
0.640
KAD-UNI-8a629cb0-8
0.638
ALP-UNI-76695c4f-5
0.638
EDG-MED-ba1ac7b9-5
0.638
EDG-MED-ba1ac7b9-28
0.638
EDG-MED-ba1ac7b9-13
0.637
KAD-UNI-8a629cb0-21
0.633
ALP-UNI-3496895b-10
0.633
KAD-UNI-8a629cb0-33
0.633
ALP-POS-2da19ca7-1
0.633
ALP-POS-5bb456a5-10
0.633
ALP-UNI-3496895b-7
0.633
EDJ-MED-d203f206-36
0.633
ALP-UNI-8e43a71e-7
0.633
ALP-UNI-8e43a71e-10
0.633
ALP-UNI-76695c4f-9
0.633
ALP-POS-5bb456a5-9
0.633
EDG-MED-ba1ac7b9-15
0.630
EDJ-MED-d203f206-9
0.630
MAT-POS-f9802937-6
0.629
MAT-POS-5d65ec79-2
0.629
MAT-POS-f9802937-5
0.629
ALP-UNI-76695c4f-7
0.628
ALP-POS-5bb456a5-5
0.628
KAD-UNI-80f122c8-4
0.628
ALP-POS-2da19ca7-5
0.628
ALP-POS-5bb456a5-6
0.628
EDG-MED-ba1ac7b9-4
0.628
ALP-UNI-3496895b-6
0.628
KAD-UNI-8a629cb0-15
0.628
ALP-UNI-8e43a71e-6
0.628
EDJ-MED-d203f206-22
0.627
EDJ-MED-d203f206-25
0.625
EDJ-MED-d203f206-39
0.625
MAT-POS-5d65ec79-1
0.624
MAT-POS-f9802937-3
0.624
MAT-POS-f9802937-4
0.624
MAT-POS-45b13633-5
0.624
EDG-MED-ba1ac7b9-27
0.623
EDG-MED-ba1ac7b9-2
0.621
EDJ-MED-d203f206-40
0.620
EDJ-MED-d203f206-10
0.620
EDG-MED-ba1ac7b9-32
0.620
EDG-MED-ba1ac7b9-31
0.618
EDJ-MED-d203f206-30
0.617
ALP-UNI-3496895b-11
0.617
EDJ-MED-d203f206-32
0.617
ALP-UNI-8e43a71e-11
0.617
KAD-UNI-80f122c8-2
0.614
KAD-UNI-8a629cb0-10
0.614
ALP-UNI-76695c4f-6
0.614
ALP-UNI-3496895b-3
0.614
ALP-UNI-8e43a71e-3
0.614
EDJ-MED-d203f206-35
0.614
KAD-UNI-8a629cb0-42
0.611
EDG-MED-ba1ac7b9-33
0.611
ALP-POS-2da19ca7-2
0.611
ALP-POS-5bb456a5-7
0.611
ALP-POS-5bb456a5-8
0.611
ALP-POS-67d5babe-3
0.609
EDG-MED-ba1ac7b9-18
0.606
EDJ-MED-d203f206-38
0.605
EDJ-MED-d203f206-21
0.603
EDJ-MED-d203f206-41
0.602
KAD-UNI-8a629cb0-7
0.602
ALP-UNI-76695c4f-4
0.602
KAD-UNI-80f122c8-3
0.602
EDJ-MED-d203f206-27
0.602
EDG-MED-ba1ac7b9-26
0.598
EDJ-MED-d203f206-19
0.598
MAT-POS-e6dd326d-2
0.595