Molecular Properties | |
SMILES: | C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1 |
MW: | 365.397 |
Fraction sp3: | 0.17 |
HBA: | 7 |
HBD: | 4 |
Rotatable Bonds: | 7 |
TPSA: | 145.82 |
cLogP: | 1.34428 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
aniline
Dipeptide
SID-ELM-433ea7f3-2
0.656
SID-ELM-433ea7f3-4
0.539
SID-ELM-433ea7f3-3
0.535
PET-SGC-0f1d26ed-1
0.427
JOR-UNI-61e7b1d5-1
0.424
TRY-UNI-1fd04853-2
0.424
NIR-THE-0d6461ce-7
0.343
NIM-UNI-bb9030bf-4
0.319
SAD-SAT-cefd50cc-10
0.307
MAK-UNK-516d8086-18
0.305
GAB-REV-df64cf17-13
0.304
TRY-UNI-1fd04853-1
0.304
PET-SGC-175e168c-1
0.304
PET-SGC-9a4d8c0f-1
0.303
JAN-GHE-fd8d85a5-1
0.302
JAN-GHE-fd8d85a5-4
0.300
NIM-UNI-bb9030bf-6
0.298
GAB-REV-df64cf17-20
0.296
GAB-REV-df64cf17-1
0.294
JAN-UNI-2e92c4b1-5
0.292
DAR-DIA-23aa0b97-7
0.292
NIR-THE-0d6461ce-6
0.291
JAN-GHE-fd8d85a5-5
0.290
PAU-UNI-52c0427f-1
0.290
DAR-DIA-fb20be43-4
0.290
BRU-LEF-ae0885ba-1
0.290
DAR-DIA-23aa0b97-9
0.289
JOR-UNI-61e7b1d5-8
0.288
PET-SGC-f147f0b6-1
0.287
GAB-REV-df64cf17-18
0.286
JOR-UNI-61e7b1d5-13
0.284
GAB-REV-df64cf17-10
0.284
GAB-REV-df64cf17-2
0.283
GAB-REV-df64cf17-22
0.283
DAR-DIA-23aa0b97-3
0.283
NIM-UNI-bb9030bf-5
0.283
JAN-GHE-fd8d85a5-6
0.282
JAN-UNI-2e92c4b1-4
0.281
RAL-MED-9a5eb9cb-7
0.280
BEN-DND-362d364a-6
0.280
PET-SGC-90aed325-1
0.280
GAB-REV-df64cf17-6
0.278
JOR-UNI-61e7b1d5-23
0.277
PET-SGC-34dcf0dc-1
0.277
GAB-REV-df64cf17-17
0.277
JOR-UNI-61e7b1d5-15
0.271
JOR-UNI-61e7b1d5-4
0.271
MAK-UNK-ec98eaf6-22
0.271
MAK-UNK-148caf23-4
0.270
MED-COV-4280ac29-34
0.270
TRY-UNI-714a760b-21
0.269
JOR-UNI-61e7b1d5-6
0.269
DAR-DIA-23aa0b97-8
0.268
JOR-UNI-61e7b1d5-21
0.267
JOR-UNI-61e7b1d5-27
0.267
MAK-UNK-ec98eaf6-37
0.266
JAN-UNI-2e92c4b1-3
0.265
PET-SGC-39d74636-2
0.265
MAK-UNK-ec98eaf6-15
0.264
JOR-UNI-61e7b1d5-17
0.262
GAB-REV-df64cf17-9
0.262
NIM-UNI-bb9030bf-11
0.262
NIM-UNI-bb9030bf-14
0.262
NIM-UNI-bb9030bf-12
0.262
NIM-UNI-bb9030bf-9
0.261
JOR-UNI-61e7b1d5-19
0.261
BEN-DND-61647d40-7
0.260
NIM-UNI-bb9030bf-3
0.260
GAB-REV-df64cf17-16
0.259
NIM-UNI-bb9030bf-16
0.258
JOR-UNI-61e7b1d5-29
0.258
NIM-UNI-bb9030bf-10
0.257
GAB-REV-df64cf17-21
0.257
JOR-UNI-61e7b1d5-31
0.256
JAN-GHE-fd8d85a5-11
0.255
NIM-UNI-bb9030bf-1
0.255
MAK-UNK-516d8086-7
0.255
GAB-REV-df64cf17-15
0.255
PET-SGC-0f1d26ed-2
0.253
TRY-UNI-714a760b-23
0.252
NIM-UNI-bb9030bf-2
0.252
MAK-UNK-516d8086-25
0.252
JOR-UNI-61e7b1d5-25
0.252
MAK-UNK-516d8086-21
0.250
MAK-UNK-516d8086-5
0.250
PAU-WEI-f734c343-3
0.250
NIM-UNI-bb9030bf-13
0.250
JOR-UNI-61e7b1d5-11
0.248
NIM-UNI-bb9030bf-15
0.248
LIZ-THE-7023c732-2
0.247
MIC-UNK-2744a8e2-2
0.245
MAK-UNK-516d8086-19
0.245
GAB-REV-df64cf17-8
0.245
GAB-REV-df64cf17-19
0.245
MAK-UNK-516d8086-3
0.245
TRY-UNI-2eddb1ff-1
0.245
GAB-REV-df64cf17-7
0.243
GAB-REV-df64cf17-11
0.243
BEN-VAN-d2b455e2-1
0.242
THO-SYG-98fc3427-7
0.242