Molecular Properties | |
SMILES: | Cn1cc(NCC2(C(=O)Nc3cncc4ccccc34)CCOc3cc(Cl)ccc32)c(=O)[nH]c1=O |
MW: | 491.14 |
Fraction sp3: | 0.2 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 118.11 |
cLogP: | 3.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
NIR-THE-5be8b355-1
ALP-POS-a0a4abd7-1
0.739
ALP-POS-a0a4abd7-2
0.727
ALP-POS-a0a4abd7-3
0.719
ALP-POS-a0a4abd7-5
0.687
ALP-POS-6d96567b-1
0.615
ALP-UNI-0676e700-26
0.595
MAT-POS-e6dd326d-2
0.544
MAT-POS-45b13633-2
0.544
MAT-POS-e6dd326d-14
0.540
MAT-POS-e6dd326d-4
0.538
EDJ-MED-f893e2a1-8
0.525
MAT-POS-e6dd326d-9
0.525
MAT-POS-e6dd326d-6
0.525
EDJ-MED-424a8a89-2
0.521
MAT-POS-e6dd326d-8
0.517
MAT-POS-e6dd326d-11
0.517
MAT-POS-e6dd326d-12
0.517
MAT-POS-e6dd326d-13
0.516
EDJ-MED-15e90dfc-2
0.516
EDJ-MED-15e90dfc-7
0.512
KAD-UNI-cb0f2bbc-13
0.511
MAT-POS-61f37a1a-15
0.511
DAR-DIA-ecdbc7dd-13
0.508
MAT-POS-f9802937-3
0.508
MAT-POS-f9802937-4
0.508
MAT-POS-5d65ec79-1
0.508
MAT-POS-e6dd326d-5
0.508
EDJ-MED-15e90dfc-5
0.508
EDJ-MED-f893e2a1-9
0.508
EDJ-MED-40433386-5
0.508
EDJ-MED-15e90dfc-6
0.508
EDJ-MED-8c98ee63-2
0.508
ALP-UNI-0676e700-28
0.508
EDJ-MED-15e90dfc-3
0.504
EDJ-MED-424a8a89-1
0.504
MAT-POS-e6dd326d-10
0.504
MAT-POS-9db1e783-2
0.500
EDG-MED-971238d3-9
0.500
MAT-POS-e6dd326d-7
0.500
EDJ-MED-4c7486ba-1
0.500
EDJ-MED-4c7486ba-4
0.500
DAR-DIA-ecdbc7dd-2
0.500
DAR-DIA-ecdbc7dd-4
0.500
EDG-MED-70ae9412-2
0.500
EDG-MED-971238d3-2
0.500
JAG-UCB-706446eb-3
0.500
DAR-DIA-ecdbc7dd-1
0.496
MAT-POS-61f37a1a-3
0.496
KAD-UNI-cb0f2bbc-22
0.496
EDJ-MED-f893e2a1-10
0.496
MAT-POS-45b13633-3
0.496
MAT-POS-e6dd326d-3
0.496
MAT-POS-2bb0cf2b-1
0.496
MAT-POS-e6dd326d-1
0.496
MAT-POS-45b13633-1
0.496
EDG-MED-971238d3-5
0.496
EDJ-MED-8c98ee63-1
0.492
DAR-DIA-ecdbc7dd-16
0.492
EDJ-MED-40433386-10
0.492
JAG-UCB-706446eb-2
0.492
DAR-DIA-ecdbc7dd-3
0.492
RAL-THA-e002e396-1
0.492
RAL-THA-e002e396-11
0.492
RAL-THA-e002e396-2
0.492
MAT-POS-61f37a1a-1
0.489
KAD-UNI-cb0f2bbc-10
0.489
EDJ-MED-40433386-7
0.488
EDJ-MED-4c7486ba-9
0.488
MAT-POS-3b97339c-1
0.488
EDJ-MED-40433386-3
0.488
EDJ-MED-4c7486ba-12
0.488
EDJ-MED-f893e2a1-3
0.488
DAR-DIA-ecdbc7dd-18
0.488
RAL-THA-e002e396-7
0.488
MAT-POS-f9802937-6
0.488
RAL-THA-e002e396-6
0.488
MAT-POS-5d65ec79-2
0.488
MAT-POS-f9802937-5
0.488
EDG-MED-971238d3-6
0.487
EDG-MED-971238d3-10
0.487
EDG-MED-971238d3-3
0.487
RAL-THA-58fba2bc-3
0.487
MAT-POS-45b13633-4
0.487
RAL-THA-58fba2bc-1
0.487
ALP-UNI-0676e700-25
0.486
ALP-UNI-0676e700-27
0.486
EDJ-MED-f893e2a1-6
0.485
EDJ-MED-f893e2a1-7
0.485
EDJ-MED-f893e2a1-4
0.484
EDJ-MED-40433386-4
0.484
DAR-DIA-ecdbc7dd-11
0.484
DAR-DIA-ecdbc7dd-5
0.484
EDJ-MED-28ec730d-2
0.484
MAT-POS-45b13633-5
0.484
EDJ-MED-f893e2a1-1
0.481
EDJ-MED-15e90dfc-1
0.481
DAR-DIA-6a508060-13
0.480
JAG-UCB-706446eb-4
0.480
ALP-POS-477dc5b7-3
0.480
RAL-THA-e002e396-5
0.480