Molecular Properties | |
SMILES: | C#Cc1cccc2cncc(CCNC(=O)C3CCc4cc(Cl)c(Cl)cc43)c12 |
MW: | 408.08 |
Fraction sp3: | 0.22 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 41.99 |
cLogP: | 4.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
JUL-TUD-06b2044f-42
0.486
JUL-TUD-06b2044f-2
0.343
JUL-TUD-06b2044f-23
0.343
JUL-TUD-06b2044f-3
0.336
JUL-TUD-ba2aea69-1
0.330
JUL-TUD-06b2044f-1
0.330
EDJ-MED-94fddcec-3
0.288
ROB-CAM-4c532489-1
0.287
PET-UNK-6314f867-3
0.282
BEN-DND-a7517465-3
0.280
BEN-DND-a02b439d-15
0.280
BEN-DND-34fc7f90-8
0.280
ALF-EVA-b701bd13-6
0.277
BEN-DND-a02b439d-14
0.276
EDJ-MED-ede277f6-9
0.275
EDJ-MED-0186a59b-4
0.273
EDJ-MED-ede277f6-5
0.273
BEN-DND-fa51d92c-15
0.271
JUL-TUD-06b2044f-50
0.270
BEN-DND-a02b439d-3
0.270
BEN-DND-34fc7f90-4
0.269
BEN-DND-a7517465-2
0.269
ALF-EVA-b701bd13-5
0.269
BEN-DND-a02b439d-2
0.268
BEN-DND-a02b439d-11
0.266
BEN-DND-a02b439d-1
0.266
BEN-DND-34fc7f90-1
0.265
BEN-DND-34fc7f90-7
0.265
EDJ-MED-ede277f6-3
0.265
BEN-DND-34fc7f90-3
0.264
MIC-UNK-67d4a29a-1
0.264
BEN-DND-fa51d92c-16
0.264
JOH-UNI-ee5ed7c8-1
0.263
JOH-UNI-3fc3434e-1
0.263
MAT-POS-81ae2990-1
0.263
JUL-TUD-06b2044f-157
0.263
MAT-POS-78e1d523-6
0.263
MAT-POS-f9802937-8
0.263
MAT-POS-78e1d523-5
0.263
ALP-UNI-3735e77e-4
0.263
MAT-POS-f9802937-9
0.263
BEN-DND-fa51d92c-8
0.262
BEN-DND-f6031113-16
0.262
MAT-POS-81ae2990-7
0.261
MAT-POS-b4d6b7fc-8
0.261
BEN-DND-34fc7f90-2
0.261
BEN-DND-34fc7f90-6
0.261
BEN-DND-a02b439d-10
0.260
EDJ-MED-d1555997-2
0.260
BEN-DND-f6031113-15
0.260
MAT-POS-81ae2990-4
0.259
MIC-UNK-50cce87d-2
0.259
EDJ-MED-6ab52e52-1
0.259
BEN-DND-a7517465-5
0.258
BEN-DND-34fc7f90-5
0.258
ALF-EVA-82cf4849-10
0.258
EDJ-MED-ede277f6-11
0.257
ALP-UNI-8d415491-3
0.256
ALP-UNI-8d415491-6
0.256
EDJ-MED-611d11e7-5
0.256
MAT-POS-ec6d90b7-5
0.256
EDJ-MED-d1555997-1
0.256
EDJ-MED-1b5395f9-6
0.256
EDJ-MED-1b5395f9-5
0.256
EDJ-MED-1b5395f9-4
0.256
JUL-TUD-06b2044f-60
0.255
JUL-TUD-06b2044f-44
0.254
JOH-UNI-3fc3434e-5
0.254
JOH-UNI-ee5ed7c8-5
0.254
EDJ-MED-f9b78f78-3
0.254
BEN-DND-a7517465-1
0.254
BEN-DND-f06bfa8e-1
0.254
MIC-UNK-51049f1a-4
0.254
EDJ-MED-611d11e7-11
0.252
ALP-UNI-8d415491-4
0.252
MIC-UNK-8758c41d-1
0.252
LAU-MED-88a3970a-8
0.252
LAU-MED-88a3970a-7
0.252
BEN-DND-fa51d92c-2
0.252
MIC-UNK-8758c41d-3
0.250
DAR-DIA-06c53477-1
0.250
ALF-EVA-b701bd13-1
0.250
ALP-UNI-8d415491-2
0.250
DAR-DIA-06c53477-2
0.250
ALF-EVA-82cf4849-7
0.250
BEN-DND-f06bfa8e-6
0.250
ALP-POS-fe871b40-16
0.250
DAR-DIA-06c53477-3
0.250
VLA-UNK-56836b69-1
0.250
BEN-DND-d1eb1f41-12
0.250
BEN-DND-f6031113-3
0.248
MAT-POS-5cd9ea36-17
0.248
DAR-DIA-076fb6ea-9
0.248
BEN-DND-a7517465-6
0.248
ALF-EVA-ced740bd-2
0.248
EDJ-MED-611d11e7-2
0.248
ALP-UNI-8d415491-5
0.248
JUL-TUD-06b2044f-41
0.248
MIC-UNK-668ac5de-1
0.248
ALF-EVA-82cf4849-9
0.246