Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1c1nnn[nH]1 |
MW: | 533.16 |
Fraction sp3: | 0.31 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 135.22 |
cLogP: | 3.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDG-MED-ba1ac7b9-12
0.812
EDJ-MED-d203f206-16
0.812
EDJ-MED-d203f206-3
0.769
EDJ-MED-d203f206-38
0.731
EDJ-MED-d203f206-21
0.709
EDG-MED-ba1ac7b9-20
0.702
EDG-MED-ba1ac7b9-2
0.695
EDG-MED-ba1ac7b9-7
0.689
EDG-MED-ba1ac7b9-1
0.689
EDJ-MED-d203f206-22
0.672
EDJ-MED-d203f206-41
0.672
KAD-UNI-8a629cb0-42
0.669
EDG-MED-ba1ac7b9-13
0.669
EDG-MED-ba1ac7b9-11
0.664
EDG-MED-ba1ac7b9-10
0.664
EDJ-MED-d203f206-42
0.664
ALP-UNI-76695c4f-2
0.661
ALP-POS-2da19ca7-4
0.661
KAD-UNI-8a629cb0-5
0.661
EDJ-MED-d203f206-30
0.661
EDJ-MED-d203f206-32
0.659
ALP-POS-5bb456a5-5
0.659
ALP-POS-2da19ca7-5
0.659
ALP-POS-5bb456a5-6
0.659
EDJ-MED-d203f206-8
0.656
EDJ-MED-d203f206-33
0.656
EDG-MED-ba1ac7b9-9
0.649
EDG-MED-ba1ac7b9-31
0.648
EDG-MED-ba1ac7b9-18
0.648
EDG-MED-ba1ac7b9-15
0.648
EDJ-MED-d203f206-37
0.648
EDG-MED-ba1ac7b9-19
0.646
ALP-UNI-3496895b-3
0.645
ALP-UNI-76695c4f-6
0.645
ALP-UNI-8e43a71e-3
0.645
KAD-UNI-80f122c8-2
0.645
EDJ-MED-d203f206-26
0.645
EDJ-MED-d203f206-43
0.645
KAD-UNI-8a629cb0-10
0.645
ALP-POS-5bb456a5-7
0.641
EDG-MED-ba1ac7b9-27
0.641
ALP-POS-2da19ca7-2
0.641
EDG-MED-ba1ac7b9-33
0.641
ALP-POS-5bb456a5-8
0.641
ALP-POS-2da19ca7-1
0.638
ALP-POS-5bb456a5-9
0.638
EDJ-MED-d203f206-15
0.638
ALP-POS-5bb456a5-10
0.638
EDG-MED-971238d3-10
0.637
RAL-THA-58fba2bc-1
0.637
MAT-POS-45b13633-4
0.637
ALP-UNI-8e43a71e-11
0.634
ALP-UNI-3496895b-11
0.634
EDJ-MED-d203f206-25
0.630
MAT-POS-45b13633-5
0.629
ALP-UNI-76695c4f-10
0.629
KAD-UNI-8a629cb0-31
0.629
EDG-MED-ba1ac7b9-23
0.628
EDG-MED-ba1ac7b9-32
0.625
ALP-UNI-3496895b-7
0.625
ALP-UNI-8e43a71e-7
0.625
EDJ-MED-d203f206-10
0.625
ALP-UNI-76695c4f-8
0.622
ALP-UNI-3496895b-9
0.622
ALP-UNI-8e43a71e-8
0.622
ALP-UNI-8e43a71e-9
0.622
KAD-UNI-8a629cb0-17
0.622
KAD-UNI-80f122c8-5
0.622
ALP-UNI-3496895b-8
0.622
MAT-POS-5d65ec79-2
0.621
MAT-POS-f9802937-5
0.621
MAT-POS-f9802937-6
0.621
ALP-UNI-76695c4f-7
0.620
ALP-UNI-8e43a71e-6
0.620
EDG-MED-ba1ac7b9-4
0.620
KAD-UNI-8a629cb0-15
0.620
ALP-UNI-3496895b-6
0.620
KAD-UNI-80f122c8-4
0.620
EDJ-MED-d203f206-27
0.618
EDJ-MED-d203f206-35
0.618
ALP-UNI-3496895b-2
0.618
ALP-UNI-8e43a71e-2
0.618
EDG-MED-ba1ac7b9-28
0.617
KAD-UNI-8a629cb0-8
0.617
ALP-UNI-76695c4f-5
0.617
EDJ-MED-d203f206-39
0.617
EDJ-MED-d203f206-19
0.616
MAT-POS-f9802937-3
0.615
EDG-MED-ba1ac7b9-26
0.615
MAT-POS-f9802937-4
0.615
MAT-POS-5d65ec79-1
0.615
EDJ-MED-d203f206-40
0.612
ALP-POS-67d5babe-4
0.612
ALP-UNI-76695c4f-9
0.612
EDJ-MED-d203f206-36
0.612
ALP-UNI-3496895b-10
0.612
KAD-UNI-8a629cb0-33
0.612
KAD-UNI-8a629cb0-21
0.612
ALP-UNI-8e43a71e-10
0.612
ALP-UNI-3496895b-1
0.612