Molecular Properties | |
SMILES: | CC[C@@H](O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1 |
MW: | 536.22 |
Fraction sp3: | 0.41 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 95.0 |
cLogP: | 3.85 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDG-MED-ba1ac7b9-5
0.795
ALP-POS-2da19ca7-1
0.788
ALP-POS-5bb456a5-10
0.788
ALP-POS-5bb456a5-9
0.788
KAD-UNI-8a629cb0-21
0.772
ALP-UNI-76695c4f-9
0.772
ALP-UNI-3496895b-10
0.772
ALP-UNI-8e43a71e-10
0.772
ALP-UNI-8e43a71e-8
0.770
ALP-UNI-3496895b-8
0.770
KAD-UNI-8a629cb0-8
0.763
ALP-UNI-76695c4f-5
0.763
ALP-UNI-3496895b-7
0.757
ALP-UNI-8e43a71e-7
0.757
KAD-UNI-80f122c8-4
0.735
KAD-UNI-8a629cb0-15
0.735
ALP-UNI-3496895b-6
0.735
ALP-UNI-76695c4f-7
0.735
ALP-UNI-8e43a71e-6
0.735
EDG-MED-ba1ac7b9-28
0.733
EDJ-MED-d203f206-37
0.726
ALP-UNI-8e43a71e-9
0.724
KAD-UNI-8a629cb0-17
0.724
ALP-UNI-76695c4f-8
0.724
ALP-UNI-3496895b-9
0.724
KAD-UNI-80f122c8-5
0.724
EDG-MED-ba1ac7b9-32
0.712
EDG-MED-ba1ac7b9-33
0.700
ALP-POS-2da19ca7-2
0.700
ALP-POS-5bb456a5-7
0.700
ALP-POS-5bb456a5-8
0.700
ALP-POS-67d5babe-4
0.697
EDG-MED-ba1ac7b9-31
0.694
KAD-UNI-8a629cb0-31
0.690
ALP-UNI-76695c4f-10
0.690
EDJ-MED-d203f206-10
0.683
EDG-MED-ba1ac7b9-7
0.681
EDJ-MED-d203f206-9
0.681
ALP-POS-2da19ca7-4
0.680
KAD-UNI-8a629cb0-5
0.680
ALP-UNI-76695c4f-2
0.680
EDJ-MED-d203f206-26
0.678
EDJ-MED-d203f206-43
0.678
ALP-POS-2da19ca7-5
0.678
ALP-POS-5bb456a5-6
0.678
EDG-MED-ba1ac7b9-25
0.678
ALP-POS-5bb456a5-5
0.678
EDG-MED-ba1ac7b9-4
0.678
EDG-MED-ba1ac7b9-14
0.678
EDG-MED-971238d3-10
0.673
MAT-POS-45b13633-4
0.673
RAL-THA-58fba2bc-1
0.673
MAT-POS-f9802937-6
0.670
MAT-POS-5d65ec79-2
0.670
MAT-POS-f9802937-5
0.670
EDJ-MED-d203f206-36
0.669
MAT-POS-5d65ec79-1
0.664
MAT-POS-f9802937-3
0.664
MAT-POS-f9802937-4
0.664
MAT-POS-45b13633-5
0.664
EDJ-MED-d203f206-25
0.661
EDJ-MED-d203f206-39
0.661
EDG-MED-ba1ac7b9-13
0.661
EDG-MED-ba1ac7b9-27
0.659
EDG-MED-ba1ac7b9-2
0.658
EDJ-MED-d203f206-40
0.656
EDG-MED-ba1ac7b9-20
0.653
EDG-MED-ba1ac7b9-15
0.653
EDG-MED-ba1ac7b9-1
0.653
DAR-DIA-ecdbc7dd-13
0.651
ALP-UNI-3496895b-11
0.651
ALP-UNI-8e43a71e-11
0.651
DAR-DIA-ecdbc7dd-18
0.649
EDG-MED-ba1ac7b9-23
0.645
ALP-POS-67d5babe-3
0.643
EDJ-MED-d203f206-15
0.642
ALP-POS-2da19ca7-6
0.641
ALP-POS-5bb456a5-4
0.641
ALP-POS-5bb456a5-3
0.641
EDJ-MED-d203f206-38
0.639
ALP-UNI-3496895b-3
0.636
EDJ-MED-d203f206-22
0.636
EDJ-MED-d203f206-41
0.636
KAD-UNI-80f122c8-2
0.636
KAD-UNI-8a629cb0-10
0.636
ALP-UNI-76695c4f-6
0.636
ALP-UNI-8e43a71e-3
0.636
EDJ-MED-d203f206-35
0.635
KAD-UNI-8a629cb0-7
0.635
ALP-UNI-76695c4f-4
0.635
EDJ-MED-d203f206-27
0.635
KAD-UNI-80f122c8-3
0.635
DAR-DIA-ecdbc7dd-2
0.635
KAD-UNI-8a629cb0-42
0.633
EDJ-MED-d203f206-19
0.633
KAD-UNI-8a629cb0-6
0.633
ALP-UNI-76695c4f-3
0.633
ALP-POS-2da19ca7-3
0.633
RAL-THA-e002e396-2
0.631
RAL-THA-e002e396-5
0.628