Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCO[C@H](Cn2ccnn2)C1 |
MW: | 546.18 |
Fraction sp3: | 0.32 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 111.47 |
cLogP: | 3.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-d203f206-25
0.707
EDJ-MED-d203f206-43
0.683
EDJ-MED-d203f206-26
0.683
EDJ-MED-d203f206-40
0.675
EDG-MED-ba1ac7b9-7
0.672
EDG-MED-ba1ac7b9-25
0.669
EDG-MED-ba1ac7b9-14
0.656
EDG-MED-ba1ac7b9-4
0.656
ALP-UNI-76695c4f-4
0.654
KAD-UNI-80f122c8-3
0.654
KAD-UNI-8a629cb0-7
0.654
EDJ-MED-d203f206-35
0.654
ALP-POS-67d5babe-3
0.649
EDG-MED-ba1ac7b9-32
0.648
ALP-POS-2da19ca7-6
0.647
ALP-POS-5bb456a5-3
0.647
ALP-POS-5bb456a5-4
0.647
ALP-UNI-76695c4f-2
0.646
ALP-POS-2da19ca7-4
0.646
KAD-UNI-8a629cb0-5
0.646
EDJ-MED-d203f206-37
0.645
ALP-POS-5bb456a5-5
0.643
ALP-POS-2da19ca7-5
0.643
ALP-POS-5bb456a5-6
0.643
KAD-UNI-80f122c8-2
0.643
ALP-UNI-76695c4f-6
0.643
ALP-UNI-8e43a71e-3
0.643
ALP-UNI-3496895b-3
0.643
KAD-UNI-8a629cb0-10
0.643
EDJ-MED-d203f206-21
0.642
EDJ-MED-d203f206-27
0.641
EDJ-MED-d203f206-39
0.641
ALP-UNI-76695c4f-10
0.640
KAD-UNI-8a629cb0-31
0.640
ALP-POS-67d5babe-4
0.636
EDJ-MED-d203f206-10
0.636
KAD-UNI-8a629cb0-17
0.633
ALP-UNI-76695c4f-8
0.633
ALP-UNI-8e43a71e-9
0.633
EDJ-MED-d203f206-9
0.633
ALP-UNI-3496895b-9
0.633
KAD-UNI-80f122c8-5
0.633
EDG-MED-ba1ac7b9-15
0.633
EDG-MED-ba1ac7b9-1
0.632
EDJ-MED-d203f206-32
0.632
ALP-UNI-3496895b-6
0.631
KAD-UNI-8a629cb0-15
0.631
ALP-UNI-8e43a71e-6
0.631
ALP-UNI-76695c4f-7
0.631
KAD-UNI-80f122c8-4
0.631
EDJ-MED-d203f206-22
0.630
EDG-MED-ba1ac7b9-28
0.628
KAD-UNI-8a629cb0-42
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
EDG-MED-ba1ac7b9-2
0.624
KAD-UNI-8a629cb0-33
0.623
ALP-UNI-3496895b-7
0.623
ALP-UNI-8e43a71e-7
0.623
EDG-MED-ba1ac7b9-18
0.621
EDG-MED-ba1ac7b9-31
0.621
EDG-MED-971238d3-10
0.621
RAL-THA-58fba2bc-1
0.621
MAT-POS-45b13633-4
0.621
ALP-UNI-8e43a71e-8
0.620
ALP-UNI-3496895b-8
0.620
EDJ-MED-d203f206-38
0.620
KAD-UNI-8a629cb0-8
0.615
ALP-UNI-76695c4f-5
0.615
EDG-MED-ba1ac7b9-5
0.615
EDJ-MED-d203f206-33
0.615
EDG-MED-ba1ac7b9-13
0.614
EDG-MED-ba1ac7b9-26
0.614
EDJ-MED-d203f206-36
0.611
ALP-UNI-76695c4f-9
0.611
KAD-UNI-8a629cb0-21
0.611
ALP-UNI-3496895b-10
0.611
ALP-POS-2da19ca7-1
0.611
ALP-POS-5bb456a5-10
0.611
ALP-UNI-8e43a71e-10
0.611
ALP-POS-5bb456a5-9
0.611
EDG-MED-ba1ac7b9-20
0.609
EDJ-MED-d203f206-30
0.608
MAT-POS-5d65ec79-2
0.605
MAT-POS-f9802937-5
0.605
MAT-POS-f9802937-6
0.605
EDJ-MED-d203f206-41
0.605
EDJ-MED-d203f206-19
0.602
EDG-MED-ba1ac7b9-27
0.602
EDG-MED-ba1ac7b9-23
0.602
MAT-POS-f9802937-4
0.600
MAT-POS-5d65ec79-1
0.600
MAT-POS-f9802937-3
0.600
MAT-POS-45b13633-5
0.600
EDJ-MED-d203f206-6
0.599
EDJ-MED-d203f206-15
0.598
EDJ-MED-d203f206-34
0.598
ALP-UNI-8e43a71e-11
0.596