Molecular Properties | |
SMILES: | Cn1c(N2CCCCC2)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O |
MW: | 602.24 |
Fraction sp3: | 0.38 |
HBA: | 9 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 110.49 |
cLogP: | 3.72 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
KAD-UNI-b13decd3-2
0.973
KAD-UNI-cb0f2bbc-17
0.659
MAT-POS-61f37a1a-8
0.659
EDJ-MED-f893e2a1-8
0.647
EDJ-MED-8c98ee63-2
0.645
MAT-POS-61f37a1a-9
0.633
KAD-UNI-cb0f2bbc-18
0.633
EDJ-MED-f893e2a1-7
0.632
EDJ-MED-15e90dfc-4
0.629
MAT-POS-e6dd326d-2
0.626
MAT-POS-45b13633-2
0.626
MAT-POS-e6dd326d-11
0.622
MAT-POS-e6dd326d-13
0.620
EDJ-MED-15e90dfc-3
0.620
EDJ-MED-424a8a89-1
0.620
MAT-POS-e6dd326d-10
0.620
MAT-POS-24589f88-6
0.619
KAD-UNI-cb0f2bbc-8
0.619
EDJ-MED-8c98ee63-1
0.618
EDJ-MED-f893e2a1-1
0.616
EDJ-MED-15e90dfc-1
0.616
ALP-UNI-0676e700-28
0.615
EDJ-MED-f893e2a1-3
0.615
EDJ-MED-15e90dfc-7
0.615
EDJ-MED-424a8a89-2
0.613
KAD-UNI-b13decd3-9
0.608
KAD-UNI-cb0f2bbc-15
0.608
MAT-POS-24589f88-12
0.606
EDJ-MED-15e90dfc-6
0.606
KAD-UNI-cb0f2bbc-22
0.606
KAD-UNI-b13decd3-3
0.606
MAT-POS-61f37a1a-3
0.606
KAD-UNI-cb0f2bbc-2
0.606
KAD-UNI-b13decd3-10
0.606
MAT-POS-e6dd326d-9
0.605
MAT-POS-e6dd326d-4
0.605
EDJ-MED-f893e2a1-2
0.603
MAT-POS-61f37a1a-15
0.603
KAD-UNI-cb0f2bbc-13
0.603
KAD-UNI-cb0f2bbc-23
0.598
KAD-UNI-b13decd3-6
0.598
MAT-POS-5f1400cf-2
0.598
MAT-POS-24589f88-13
0.598
MAT-POS-7174c657-1
0.598
DAR-DIA-ecdbc7dd-11
0.598
MAT-POS-e6dd326d-5
0.598
KAD-UNI-b13decd3-1
0.597
KAD-UNI-cb0f2bbc-20
0.597
MAT-POS-5f1400cf-1
0.597
EDJ-MED-40433386-4
0.597
EDJ-MED-f893e2a1-4
0.595
EDJ-MED-f893e2a1-10
0.595
MAT-POS-e6dd326d-12
0.595
DAR-DIA-ecdbc7dd-16
0.593
KAD-UNI-b13decd3-11
0.593
KAD-UNI-b13decd3-7
0.593
KAD-UNI-b13decd3-4
0.591
KAD-UNI-b13decd3-12
0.591
MAT-POS-24589f88-9
0.591
MAT-POS-7174c657-4
0.591
MAT-POS-e6dd326d-14
0.591
MAT-POS-e6dd326d-6
0.590
KAD-UNI-cb0f2bbc-1
0.587
MAT-POS-24589f88-15
0.587
MAT-POS-61f37a1a-6
0.585
KAD-UNI-cb0f2bbc-16
0.585
EDJ-MED-15e90dfc-5
0.584
KAD-UNI-cb0f2bbc-19
0.584
KAD-UNI-cb0f2bbc-6
0.584
MAT-POS-24589f88-8
0.584
MAT-POS-a3f7f96a-8
0.584
DAR-DIA-ecdbc7dd-3
0.582
MAT-POS-e6dd326d-8
0.582
EDJ-MED-f893e2a1-6
0.581
EDJ-MED-f893e2a1-5
0.581
KAD-UNI-cb0f2bbc-9
0.581
MAT-POS-a3f7f96a-9
0.581
EDJ-MED-40433386-10
0.581
KAD-UNI-b13decd3-5
0.580
MAT-POS-24589f88-4
0.580
DAR-DIA-ecdbc7dd-4
0.579
MAT-POS-2bb0cf2b-1
0.576
MAT-POS-45b13633-1
0.576
EDG-MED-971238d3-5
0.576
MAT-POS-e6dd326d-1
0.576
EDJ-MED-4c7486ba-1
0.576
EDJ-MED-4c7486ba-4
0.576
EDG-MED-70ae9412-2
0.576
MAT-POS-e6dd326d-7
0.576
DAR-DIA-ecdbc7dd-13
0.575
MAT-POS-a3f7f96a-6
0.572
KAD-UNI-cb0f2bbc-7
0.572
KAD-UNI-cb0f2bbc-14
0.571
KAD-UNI-cb0f2bbc-21
0.571
MAT-POS-61f37a1a-10
0.571
MAT-POS-24589f88-10
0.571
EDJ-MED-40433386-5
0.570
RAL-THA-e002e396-2
0.570
RAL-THA-e002e396-11
0.570
RAL-THA-e002e396-1
0.570