Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1 |
MW: | 545.19 |
Fraction sp3: | 0.36 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 125.99 |
cLogP: | 3.93 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-UNI-8e43a71e-11
1.000
ALP-POS-5bb456a5-5
0.786
ALP-POS-2da19ca7-5
0.786
ALP-POS-5bb456a5-6
0.786
ALP-POS-67d5babe-4
0.748
ALP-UNI-3496895b-9
0.731
ALP-UNI-76695c4f-8
0.731
KAD-UNI-80f122c8-5
0.731
ALP-UNI-8e43a71e-9
0.731
KAD-UNI-8a629cb0-17
0.731
EDG-MED-ba1ac7b9-28
0.725
ALP-POS-2da19ca7-4
0.715
KAD-UNI-8a629cb0-5
0.715
ALP-UNI-76695c4f-2
0.715
EDJ-MED-d203f206-37
0.689
EDG-MED-ba1ac7b9-4
0.685
EDG-MED-ba1ac7b9-32
0.677
ALP-UNI-8e43a71e-8
0.675
ALP-UNI-3496895b-8
0.675
EDJ-MED-d203f206-26
0.672
EDJ-MED-d203f206-43
0.672
KAD-UNI-8a629cb0-31
0.669
ALP-UNI-76695c4f-10
0.669
KAD-UNI-8a629cb0-8
0.669
ALP-UNI-76695c4f-5
0.669
EDJ-MED-d203f206-35
0.669
ALP-POS-5bb456a5-7
0.667
ALP-POS-5bb456a5-8
0.667
ALP-POS-2da19ca7-2
0.667
EDG-MED-ba1ac7b9-33
0.667
EDJ-MED-d203f206-40
0.664
EDJ-MED-d203f206-10
0.664
ALP-UNI-3496895b-10
0.664
KAD-UNI-8a629cb0-21
0.664
ALP-POS-5bb456a5-10
0.664
ALP-UNI-3496895b-7
0.664
ALP-UNI-8e43a71e-10
0.664
ALP-POS-2da19ca7-1
0.664
ALP-UNI-8e43a71e-7
0.664
ALP-UNI-76695c4f-9
0.664
ALP-POS-5bb456a5-9
0.664
EDG-MED-ba1ac7b9-31
0.661
EDJ-MED-d203f206-9
0.661
EDG-MED-ba1ac7b9-1
0.661
KAD-UNI-8a629cb0-15
0.659
ALP-UNI-76695c4f-7
0.659
ALP-UNI-3496895b-6
0.659
ALP-UNI-8e43a71e-6
0.659
KAD-UNI-80f122c8-4
0.659
EDJ-MED-d203f206-21
0.656
ALP-UNI-76695c4f-4
0.656
KAD-UNI-8a629cb0-7
0.656
KAD-UNI-80f122c8-3
0.656
EDJ-MED-d203f206-27
0.656
EDG-MED-ba1ac7b9-5
0.656
EDG-MED-ba1ac7b9-2
0.653
KAD-UNI-8a629cb0-33
0.651
EDJ-MED-d203f206-30
0.648
EDG-MED-ba1ac7b9-7
0.648
EDG-MED-ba1ac7b9-14
0.646
EDJ-MED-d203f206-22
0.645
EDJ-MED-d203f206-16
0.643
EDG-MED-ba1ac7b9-12
0.643
EDJ-MED-d203f206-25
0.643
EDJ-MED-d203f206-39
0.643
EDG-MED-ba1ac7b9-13
0.642
ALP-POS-67d5babe-3
0.638
EDJ-MED-d203f206-36
0.638
EDJ-MED-d203f206-42
0.638
MAT-POS-45b13633-4
0.637
RAL-THA-58fba2bc-1
0.637
EDG-MED-971238d3-10
0.637
EDG-MED-ba1ac7b9-15
0.635
EDJ-MED-d203f206-14
0.634
EDG-MED-ba1ac7b9-25
0.633
EDJ-MED-d203f206-41
0.632
EDJ-MED-d203f206-8
0.630
MAT-POS-f9802937-4
0.629
MAT-POS-5d65ec79-1
0.629
MAT-POS-f9802937-3
0.629
KAD-UNI-8a629cb0-42
0.629
EDJ-MED-d203f206-19
0.629
ALP-POS-2da19ca7-3
0.629
ALP-POS-5bb456a5-3
0.624
ALP-POS-2da19ca7-6
0.624
ALP-POS-5bb456a5-4
0.624
EDJ-MED-d203f206-38
0.622
EDJ-MED-d203f206-32
0.621
MAT-POS-5d65ec79-2
0.621
MAT-POS-f9802937-5
0.621
MAT-POS-f9802937-6
0.621
KAD-UNI-8a629cb0-6
0.617
ALP-UNI-76695c4f-3
0.617
MAT-POS-45b13633-5
0.615
EDG-MED-ba1ac7b9-10
0.614
EDJ-MED-d203f206-15
0.612
ALP-UNI-3496895b-13
0.612
ALP-UNI-8e43a71e-13
0.612
EDG-MED-ba1ac7b9-18
0.611
EDG-MED-ba1ac7b9-20
0.611