Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnnn1C1CC1 |
MW: | 503.15 |
Fraction sp3: | 0.28 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 123.92 |
cLogP: | 3.9 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
CHO-MSK-a31cca77-2
0.711
EDJ-MED-d203f206-17
0.708
MAT-POS-5d65ec79-2
0.708
MAT-POS-f9802937-5
0.708
MAT-POS-f9802937-6
0.708
CHO-MSK-a31cca77-1
0.690
EDJ-MED-d203f206-1
0.690
RAL-THA-58fba2bc-1
0.679
MAT-POS-45b13633-4
0.679
EDG-MED-971238d3-10
0.679
EDJ-MED-d203f206-13
0.678
CHO-MSK-a31cca77-4
0.675
EDJ-MED-d203f206-2
0.675
EDJ-MED-d203f206-20
0.675
CHO-MSK-a31cca77-3
0.672
EDJ-MED-d203f206-18
0.672
JAG-UCB-706446eb-6
0.670
KAD-UNI-8a629cb0-42
0.667
EDG-MED-ba1ac7b9-1
0.658
ALP-UNI-3496895b-3
0.655
ALP-UNI-76695c4f-6
0.655
ALP-UNI-8e43a71e-3
0.655
KAD-UNI-80f122c8-2
0.655
KAD-UNI-8a629cb0-10
0.655
MAT-POS-45b13633-5
0.655
MAT-POS-f9802937-3
0.655
MAT-POS-f9802937-4
0.655
MAT-POS-5d65ec79-1
0.655
EDG-MED-ba1ac7b9-13
0.653
EDJ-MED-d203f206-7
0.650
EDG-MED-ba1ac7b9-2
0.650
EDJ-MED-d203f206-34
0.650
EDJ-MED-d203f206-12
0.647
EDJ-MED-d203f206-29
0.647
JAG-UCB-706446eb-7
0.647
EDG-MED-ba1ac7b9-7
0.644
EDJ-MED-d203f206-22
0.642
EDJ-MED-d203f206-16
0.640
EDG-MED-ba1ac7b9-12
0.640
MAT-POS-78e1d523-2
0.640
ALP-POS-67d5babe-2
0.639
ALP-POS-2da19ca7-8
0.637
EDG-MED-ba1ac7b9-3
0.632
ALP-POS-2da19ca7-4
0.632
KAD-UNI-8a629cb0-5
0.632
ALP-UNI-76695c4f-2
0.632
EDJ-MED-d203f206-30
0.631
KAD-UNI-8a629cb0-46
0.628
EDJ-MED-d203f206-41
0.628
EDG-MED-ba1ac7b9-8
0.627
EDJ-MED-d203f206-33
0.626
EDJ-MED-d203f206-8
0.626
EDJ-MED-d203f206-19
0.625
EDJ-MED-d203f206-23
0.621
EDJ-MED-d203f206-42
0.621
MAT-POS-9db1e783-2
0.620
EDG-MED-971238d3-2
0.620
ALP-UNI-8e43a71e-12
0.620
ALP-UNI-3496895b-12
0.620
ALP-UNI-8e43a71e-16
0.620
ALP-UNI-3496895b-16
0.620
EDG-MED-971238d3-6
0.618
RAL-THA-e002e396-6
0.616
ALP-POS-2da19ca7-5
0.616
ALP-POS-5bb456a5-5
0.616
ALP-POS-5bb456a5-6
0.616
EDG-MED-ba1ac7b9-4
0.616
EDJ-MED-d203f206-26
0.615
EDJ-MED-d203f206-43
0.615
EDG-MED-ba1ac7b9-24
0.615
MAT-POS-2bb0cf2b-1
0.615
EDG-MED-971238d3-5
0.615
MAT-POS-e6dd326d-1
0.615
MAT-POS-45b13633-1
0.615
KAD-UNI-8a629cb0-2
0.613
KAD-UNI-80f122c8-1
0.613
EDJ-MED-d203f206-25
0.613
EDG-MED-ba1ac7b9-29
0.613
ALP-UNI-76695c4f-1
0.613
MAT-POS-45b13633-3
0.613
MAT-POS-e6dd326d-3
0.613
DAR-DIA-ecdbc7dd-13
0.613
EDJ-MED-d203f206-31
0.610
ALP-UNI-3496895b-5
0.609
ALP-POS-2da19ca7-7
0.609
ALP-UNI-8e43a71e-5
0.609
ALP-POS-5bb456a5-1
0.609
ALP-POS-5bb456a5-2
0.609
MAT-POS-45b13633-2
0.609
MAT-POS-e6dd326d-2
0.609
MAT-POS-e6dd326d-5
0.609
EDG-MED-ba1ac7b9-32
0.608
ALP-POS-67d5babe-5
0.608
EDJ-MED-d203f206-15
0.608
ALP-POS-2da19ca7-6
0.608
ALP-POS-5bb456a5-4
0.608
EDJ-MED-d203f206-28
0.608
ALP-POS-5bb456a5-3
0.608
RAL-THA-e002e396-1
0.607
RAL-THA-e002e396-2
0.607