Molecular Properties | |
SMILES: | O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1 |
MW: | 531.18 |
Fraction sp3: | 0.33 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 125.99 |
cLogP: | 3.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-5bb456a5-5
1.000
ALP-POS-5bb456a5-6
1.000
ALP-UNI-3496895b-11
0.786
ALP-UNI-8e43a71e-11
0.786
ALP-UNI-76695c4f-2
0.776
ALP-POS-2da19ca7-4
0.776
KAD-UNI-8a629cb0-5
0.776
ALP-POS-67d5babe-4
0.750
ALP-UNI-76695c4f-8
0.748
KAD-UNI-8a629cb0-17
0.748
KAD-UNI-80f122c8-5
0.748
ALP-UNI-8e43a71e-9
0.748
ALP-UNI-3496895b-9
0.748
EDG-MED-ba1ac7b9-28
0.741
EDJ-MED-d203f206-37
0.719
EDG-MED-ba1ac7b9-4
0.714
EDJ-MED-d203f206-40
0.706
EDG-MED-ba1ac7b9-32
0.706
EDJ-MED-d203f206-10
0.706
EDJ-MED-d203f206-9
0.703
EDJ-MED-d203f206-26
0.701
EDJ-MED-d203f206-43
0.701
ALP-UNI-76695c4f-10
0.698
KAD-UNI-8a629cb0-31
0.698
ALP-UNI-76695c4f-5
0.697
KAD-UNI-8a629cb0-8
0.697
EDJ-MED-d203f206-21
0.696
EDG-MED-ba1ac7b9-2
0.696
ALP-POS-2da19ca7-2
0.694
ALP-POS-5bb456a5-8
0.694
ALP-POS-5bb456a5-7
0.694
EDG-MED-ba1ac7b9-33
0.694
ALP-UNI-3496895b-10
0.692
ALP-UNI-76695c4f-9
0.692
KAD-UNI-8a629cb0-21
0.692
ALP-UNI-8e43a71e-10
0.692
EDG-MED-ba1ac7b9-7
0.690
EDG-MED-ba1ac7b9-1
0.690
ALP-UNI-8e43a71e-8
0.689
ALP-UNI-3496895b-8
0.689
EDG-MED-ba1ac7b9-31
0.689
KAD-UNI-80f122c8-4
0.686
ALP-UNI-8e43a71e-6
0.686
KAD-UNI-8a629cb0-15
0.686
ALP-UNI-76695c4f-7
0.686
ALP-UNI-3496895b-6
0.686
EDG-MED-ba1ac7b9-5
0.683
EDJ-MED-d203f206-39
0.683
EDJ-MED-d203f206-25
0.683
EDJ-MED-d203f206-35
0.683
ALP-POS-5bb456a5-9
0.678
KAD-UNI-8a629cb0-33
0.678
ALP-POS-2da19ca7-1
0.678
EDJ-MED-d203f206-42
0.678
ALP-UNI-3496895b-7
0.678
ALP-UNI-8e43a71e-7
0.678
ALP-POS-5bb456a5-10
0.678
EDJ-MED-d203f206-30
0.675
EDJ-MED-d203f206-22
0.672
EDJ-MED-d203f206-41
0.672
EDJ-MED-d203f206-19
0.669
KAD-UNI-8a629cb0-7
0.669
ALP-UNI-76695c4f-4
0.669
KAD-UNI-80f122c8-3
0.669
EDG-MED-ba1ac7b9-12
0.669
EDJ-MED-d203f206-16
0.669
EDJ-MED-d203f206-27
0.669
EDG-MED-971238d3-10
0.667
RAL-THA-58fba2bc-1
0.667
MAT-POS-45b13633-4
0.667
ALP-POS-67d5babe-3
0.664
EDJ-MED-d203f206-36
0.664
ALP-POS-2da19ca7-6
0.661
ALP-POS-5bb456a5-3
0.661
ALP-POS-5bb456a5-4
0.661
EDJ-MED-d203f206-38
0.661
EDJ-MED-d203f206-14
0.659
EDG-MED-ba1ac7b9-14
0.659
EDG-MED-ba1ac7b9-25
0.659
EDJ-MED-d203f206-8
0.656
KAD-UNI-8a629cb0-42
0.655
EDG-MED-ba1ac7b9-13
0.655
MAT-POS-f9802937-6
0.649
MAT-POS-5d65ec79-2
0.649
MAT-POS-f9802937-5
0.649
EDG-MED-ba1ac7b9-15
0.648
EDJ-MED-d203f206-32
0.646
EDJ-MED-d203f206-24
0.643
MAT-POS-f9802937-3
0.643
MAT-POS-5d65ec79-1
0.643
ALP-UNI-3496895b-2
0.643
MAT-POS-f9802937-4
0.643
ALP-UNI-8e43a71e-2
0.643
MAT-POS-45b13633-5
0.643
EDG-MED-ba1ac7b9-10
0.638
EDJ-MED-d203f206-15
0.637
EDJ-MED-d203f206-29
0.636
EDG-MED-ba1ac7b9-9
0.636
EDG-MED-ba1ac7b9-20
0.635
EDJ-MED-d203f206-3
0.633