Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](O)C1 |
MW: | 479.16 |
Fraction sp3: | 0.35 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 91.76 |
cLogP: | 3.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-d203f206-43
1.000
EDJ-MED-d203f206-27
0.772
EDJ-MED-d203f206-10
0.768
EDJ-MED-d203f206-40
0.768
ALP-POS-67d5babe-3
0.765
EDG-MED-ba1ac7b9-4
0.761
EDJ-MED-d203f206-21
0.754
EDJ-MED-d203f206-25
0.743
EDJ-MED-d203f206-41
0.732
EDG-MED-ba1ac7b9-14
0.730
EDG-MED-ba1ac7b9-25
0.730
KAD-UNI-8a629cb0-7
0.726
KAD-UNI-80f122c8-3
0.726
ALP-UNI-76695c4f-4
0.726
EDJ-MED-d203f206-35
0.726
EDG-MED-ba1ac7b9-7
0.721
EDJ-MED-d203f206-37
0.721
ALP-UNI-3496895b-9
0.719
KAD-UNI-8a629cb0-17
0.719
KAD-UNI-80f122c8-5
0.719
EDJ-MED-d203f206-9
0.719
ALP-UNI-8e43a71e-9
0.719
ALP-UNI-76695c4f-8
0.719
EDG-MED-ba1ac7b9-31
0.718
EDJ-MED-d203f206-22
0.717
EDJ-MED-d203f206-19
0.714
EDG-MED-ba1ac7b9-28
0.713
EDJ-MED-d203f206-39
0.713
EDJ-MED-d203f206-8
0.713
EDG-MED-ba1ac7b9-2
0.712
ALP-POS-2da19ca7-2
0.709
EDG-MED-ba1ac7b9-33
0.709
ALP-POS-5bb456a5-7
0.709
ALP-POS-5bb456a5-8
0.709
EDG-MED-ba1ac7b9-32
0.707
ALP-POS-67d5babe-4
0.707
EDG-MED-ba1ac7b9-1
0.705
KAD-UNI-80f122c8-4
0.701
ALP-POS-2da19ca7-5
0.701
ALP-POS-5bb456a5-5
0.701
ALP-POS-5bb456a5-6
0.701
ALP-UNI-3496895b-6
0.701
KAD-UNI-8a629cb0-15
0.701
ALP-UNI-76695c4f-7
0.701
ALP-UNI-8e43a71e-6
0.701
ALP-UNI-76695c4f-10
0.699
KAD-UNI-8a629cb0-31
0.699
EDG-MED-971238d3-10
0.699
RAL-THA-58fba2bc-1
0.699
MAT-POS-45b13633-4
0.699
MAT-POS-f9802937-6
0.695
MAT-POS-f9802937-5
0.695
MAT-POS-5d65ec79-2
0.695
EDJ-MED-d203f206-42
0.692
EDJ-MED-d203f206-15
0.692
EDG-MED-ba1ac7b9-15
0.690
ALP-UNI-8e43a71e-8
0.690
ALP-UNI-3496895b-8
0.690
EDJ-MED-d203f206-30
0.690
ALP-POS-2da19ca7-4
0.689
KAD-UNI-8a629cb0-5
0.689
ALP-UNI-76695c4f-2
0.689
EDG-MED-ba1ac7b9-13
0.684
KAD-UNI-8a629cb0-42
0.684
EDG-MED-ba1ac7b9-5
0.684
ALP-UNI-76695c4f-5
0.684
EDJ-MED-d203f206-33
0.684
KAD-UNI-8a629cb0-8
0.684
EDJ-MED-d203f206-16
0.683
EDG-MED-ba1ac7b9-12
0.683
EDJ-MED-d203f206-24
0.683
JAG-UCB-706446eb-7
0.678
KAD-UNI-8a629cb0-21
0.678
ALP-UNI-3496895b-10
0.678
KAD-UNI-8a629cb0-33
0.678
ALP-POS-2da19ca7-1
0.678
ALP-POS-5bb456a5-10
0.678
EDJ-MED-d203f206-36
0.678
ALP-POS-5bb456a5-9
0.678
ALP-UNI-3496895b-7
0.678
ALP-UNI-8e43a71e-7
0.678
ALP-UNI-8e43a71e-10
0.678
ALP-UNI-76695c4f-9
0.678
EDJ-MED-d203f206-38
0.675
EDG-MED-ba1ac7b9-20
0.675
MAT-POS-45b13633-5
0.673
MAT-POS-f9802937-3
0.673
MAT-POS-f9802937-4
0.673
MAT-POS-5d65ec79-1
0.673
ALP-UNI-3496895b-3
0.672
ALP-UNI-8e43a71e-3
0.672
KAD-UNI-8a629cb0-10
0.672
ALP-UNI-76695c4f-6
0.672
KAD-UNI-80f122c8-2
0.672
ALP-UNI-8e43a71e-11
0.672
EDJ-MED-d203f206-32
0.672
ALP-UNI-3496895b-11
0.672
ALP-UNI-8e43a71e-2
0.669
ALP-UNI-3496895b-2
0.669
EDG-MED-ba1ac7b9-26
0.667