Molecular Properties | |
SMILES: | CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1 |
MW: | 360.17 |
Fraction sp3: | 0.25 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 96.49 |
cLogP: | 3.28 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1165070599 |
MolPort: | MolPort-000-817-252 |
MAT-POS-b5746674-124
0.716
MAT-POS-b5746674-125
0.369
BEN-DND-93268d01-3
0.341
UNK-CYC-68f84b31-24
0.307
BEN-DND-93268d01-2
0.297
DRE-WAB-eb790b7a-1
0.295
PED-UNI-8d53fd73-1
0.295
PED-UNI-5b7f1100-1
0.295
DAN-RED-da448e80-1
0.295
JAN-GHE-83b26c96-1
0.290
SAM-UNK-2684b532-10
0.287
ADA-UNI-f8e79267-5
0.283
MAR-TRE-6a44bbf2-55
0.279
PET-SGC-d0156db4-1
0.277
DRE-WAB-ae4a693c-1
0.277
PET-SGC-b0f8bd49-1
0.277
BEN-DND-362d364a-12
0.277
UNK-CYC-68f84b31-3
0.273
MAR-TRE-14ce9fd6-48
0.271
ADA-UNI-f8e79267-2
0.268
MAR-TRE-f5c2d31c-84
0.266
MAR-TRE-0fda4e82-84
0.265
UNK-CYC-68f84b31-15
0.265
UNK-CYC-68f84b31-26
0.262
MAR-TRE-a3327163-30
0.260
UNK-CYC-68f84b31-52
0.259
MAR-TRE-a3327163-24
0.259
PET-SGC-0f1d26ed-2
0.258
MAR-TRE-1c920f6f-96
0.257
UNK-CYC-68f84b31-6
0.257
MAK-UNK-27459e11-13
0.256
MAR-TRE-1c920f6f-81
0.255
UNK-CYC-68f84b31-61
0.255
MAR-TRE-1c920f6f-100
0.253
BAR-COM-0f94fc3d-7
0.252
MAR-TRE-0fda4e82-68
0.252
MAR-TRE-a3327163-46
0.250
UNK-CYC-68f84b31-55
0.250
MAR-TRE-0fda4e82-36
0.250
MAR-TRE-1c920f6f-20
0.250
MAR-TRE-a3327163-82
0.250
MAR-TRE-a3327163-5
0.248
MAR-TRE-a3327163-11
0.247
UNK-CYC-68f84b31-12
0.245
MAR-TRE-f5c2d31c-62
0.244
UNK-CYC-68f84b31-79
0.243
MAR-TRE-0fda4e82-31
0.243
MAR-TRE-0fda4e82-63
0.243
MAR-TRE-a3327163-80
0.242
MAR-TRE-1c920f6f-42
0.242
MAK-UNK-9955b1f3-12
0.242
UNK-CYC-68f84b31-10
0.241
UNK-CYC-68f84b31-48
0.241
UNK-CYC-68f84b31-71
0.241
UNK-CYC-68f84b31-75
0.241
MAR-TRE-a3327163-37
0.241
MAR-TRE-a3327163-88
0.240
MAR-TRE-6c5ef77a-35
0.238
ALP-POS-90c18d1d-1
0.238
MAR-TRE-fd17a9b8-23
0.238
MAR-TRE-6c5ef77a-14
0.238
JAN-GHE-83b26c96-8
0.238
PET-SGC-0f1d26ed-1
0.237
MAR-TRE-1c920f6f-29
0.237
MAR-TRE-1c920f6f-53
0.237
ALP-POS-95b75b4d-9
0.237
EDG-MED-0da5ad92-5
0.237
MAR-TRE-14ce9fd6-50
0.237
UNK-CYC-68f84b31-14
0.236
MAR-TRE-6c5ef77a-48
0.236
DAN-RED-da448e80-2
0.236
MAR-TRE-2fd8122f-46
0.236
MAR-TRE-0fda4e82-1
0.235
MAR-TRE-4f781e27-98
0.234
MAR-TRE-a3327163-18
0.234
PRA-FNM-52fd7fdf-1
0.234
MAR-TRE-14ce9fd6-65
0.233
MAR-TRE-0fda4e82-25
0.233
BEN-DND-61647d40-1
0.233
MAR-TRE-1c920f6f-95
0.233
UNK-CYC-68f84b31-9
0.233
MAR-TRE-a3327163-20
0.232
MAR-TRE-0fda4e82-40
0.232
DAR-DIA-bd041b9b-26
0.232
MAR-TRE-f5c2d31c-58
0.231
TRY-UNI-714a760b-17
0.231
MAR-TRE-6c5ef77a-68
0.231
AHN-SAT-202241f6-1
0.231
MAR-TRE-1c920f6f-17
0.230
BEN-DND-03406596-12
0.230
MAR-TRE-0fda4e82-30
0.230
BEN-DND-93268d01-1
0.230
BEN-DND-03406596-4
0.230
BEN-DND-03406596-11
0.230
ALP-POS-3fc1724e-6
0.230
MAR-TRE-1c920f6f-1
0.229
MAR-TRE-1c920f6f-19
0.229
MAR-TRE-14ce9fd6-7
0.229
DAN-RED-da448e80-3
0.229
MAR-TRE-6c5ef77a-17
0.229