Molecular Properties | |
SMILES: | CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1 |
MW: | 300.362 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 76.44 |
cLogP: | 1.29438 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
KIM-UNI-7d12df64-2
0.493
DAR-DIA-fb20be43-3
0.388
JAN-GHE-fd8d85a5-8
0.385
JAN-GHE-fd8d85a5-9
0.385
JAN-GHE-fd8d85a5-1
0.382
PAT-UNK-b2d83456-1
0.380
PET-SGC-0f1d26ed-2
0.368
TAM-UNI-d1c3dd9f-18
0.341
JON-UNI-bb9dc649-16
0.338
KIM-UNI-7d12df64-1
0.338
JAN-GHE-fd8d85a5-10
0.338
JAN-GHE-fd8d85a5-6
0.333
JAN-GHE-fd8d85a5-5
0.329
JAN-GHE-fd8d85a5-4
0.325
ANT-DIA-b7f58f21-8
0.324
ROB-UNI-b2e39629-1
0.324
JON-UNI-bb9dc649-4
0.320
MAK-UNK-516d8086-31
0.314
MAK-UNK-ec98eaf6-21
0.311
JAN-GHE-fd8d85a5-12
0.311
MAK-UNK-987948f6-3
0.301
NIR-THE-0d6461ce-7
0.299
IND-SYN-2c708b29-4
0.299
MAK-UNK-6ca90168-19
0.299
PAU-UNI-52c0427f-1
0.298
DAR-DIA-fb20be43-4
0.298
BRU-LEF-ae0885ba-1
0.298
MAK-UNK-10dfa458-44
0.296
ANT-DIA-b7f58f21-9
0.292
MAK-UNK-516d8086-4
0.292
JOR-UNI-61e7b1d5-1
0.291
MED-COV-4280ac29-24
0.291
PET-SGC-0f1d26ed-1
0.289
MAK-UNK-af83ef51-22
0.289
ERI-UCB-a0b0dbcb-14
0.287
BEN-DND-362d364a-3
0.287
NIR-THE-0d6461ce-6
0.284
MAK-UNK-10dfa458-13
0.283
PAT-UNK-b2d83456-2
0.282
ERI-UCB-a0b0dbcb-3
0.280
TAM-UNI-d1c3dd9f-17
0.279
JON-UIO-066ce08b-10
0.279
MAT-POS-590ac91e-59
0.278
MAK-UNK-6435e6c2-6
0.278
WIL-LEE-1f71e281-1
0.276
MAT-POS-ee51dedd-1
0.275
MAK-UNK-849bee6c-20
0.275
WIL-LEE-23e8b574-1
0.274
AAR-POS-d2a4d1df-5
0.273
UNK-UNK-2ede4078-43
0.272
JON-UIO-066ce08b-3
0.270
PAT-UNK-b2d83456-5
0.269
JOH-MSK-d60b0211-1
0.269
JAN-UNI-2e92c4b1-3
0.268
PET-SGC-39d74636-2
0.268
SEL-UNI-cd366922-6
0.268
TAT-ENA-80bfd3e5-10
0.267
DRR-IMP-38dce17f-7
0.267
MAK-UNK-6ca90168-14
0.267
KIM-UNI-7d12df64-3
0.266
MAT-POS-590ac91e-60
0.265
JAN-GHE-1d98ec1c-8
0.265
SAD-SAT-24589cd1-9
0.263
PAU-WEI-f734c343-3
0.263
SCO-VAN-260d9628-5
0.263
JOR-UNI-61e7b1d5-4
0.262
CLI-TLC-bf000c24-1
0.262
JAN-GHE-1d98ec1c-1
0.262
MAK-UNK-6435e6c2-1
0.260
MED-COV-4280ac29-34
0.260
JAN-GHE-1d98ec1c-9
0.259
SAD-SAT-cefd50cc-10
0.258
GAB-REV-df64cf17-1
0.258
MAT-POS-590ac91e-62
0.257
JOR-UNI-61e7b1d5-21
0.257
KIM-UNI-2ee5d8f9-1
0.257
MAK-UNK-6ca90168-9
0.256
PET-SGC-6062269a-1
0.256
PET-SGC-cb83a00c-1
0.256
WIL-LEE-23e8b574-3
0.256
JAN-GHE-1d98ec1c-2
0.256
JAN-GHE-1d98ec1c-4
0.256
TAM-UNI-d1c3dd9f-16
0.256
MAK-UNK-6435e6c2-5
0.253
AAR-POS-d2a4d1df-21
0.253
DRR-IMP-dff87f5e-9
0.253
MAR-TRE-1c920f6f-91
0.253
LON-WEI-b2874fec-3
0.253
MAK-UNK-10dfa458-43
0.253
JOR-UNI-61e7b1d5-13
0.252
JOR-UNI-61e7b1d5-17
0.252
JON-UNI-bb9dc649-11
0.250
MAK-UNK-10dfa458-40
0.250
MAK-UNK-6435e6c2-3
0.250
JOR-UNI-61e7b1d5-15
0.250
CAM-STU-3ef21e73-1
0.250
MAK-UNK-849bee6c-23
0.250
BEN-VAN-c986b20b-17
0.250
GAB-REV-df64cf17-10
0.250
SAD-SAT-f25ee457-4
0.250