Molecular Properties | |
SMILES: | CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1 |
MW: | 298.39 |
Fraction sp3: | 0.53 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 59.37 |
cLogP: | 1.79668 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
KIM-UNI-7d12df64-2
0.667
TAM-UNI-d1c3dd9f-18
0.583
DAR-DIA-fb20be43-3
0.533
JAN-GHE-fd8d85a5-9
0.474
PAT-UNK-b2d83456-1
0.457
JAN-GHE-fd8d85a5-1
0.453
JAN-GHE-fd8d85a5-12
0.452
KIM-UNI-7d12df64-3
0.444
KIM-UNI-7d12df64-1
0.427
JAN-GHE-fd8d85a5-10
0.427
TAM-UNI-d1c3dd9f-17
0.425
JON-UIO-066ce08b-10
0.390
PAT-UNK-b2d83456-5
0.386
JOH-MSK-d60b0211-1
0.386
JAN-GHE-fd8d85a5-7
0.385
JAN-GHE-fd8d85a5-2
0.384
JAN-GHE-fd8d85a5-6
0.381
TAM-UNI-d1c3dd9f-1
0.370
DAR-DIA-fb20be43-16
0.370
DAR-DIA-fb20be43-6
0.365
BRU-LEF-ae0885ba-1
0.361
DAR-DIA-fb20be43-4
0.361
PAU-UNI-52c0427f-1
0.361
MAK-UNK-6ca90168-14
0.356
DRR-IMP-38dce17f-7
0.356
PAT-UNK-b2d83456-2
0.351
JAN-GHE-fd8d85a5-3
0.349
MAT-POS-2db6411e-1
0.345
MAT-POS-ee51dedd-1
0.342
MAK-UNK-ec98eaf6-21
0.341
MAK-UNK-6435e6c2-2
0.338
SAD-SAT-f25ee457-4
0.333
SEL-UNI-cd366922-6
0.333
BEN-VAN-d8fd1356-20
0.329
MAK-UNK-7c9d1431-20
0.329
WIL-LEE-23e8b574-2
0.329
PAT-UNK-b2d83456-3
0.325
MAK-UNK-6435e6c2-3
0.324
WIL-LEE-23e8b574-3
0.321
TAM-UNI-d1c3dd9f-16
0.318
JAN-GHE-fd8d85a5-11
0.318
TRY-UNI-9f475305-1
0.316
MAK-UNK-10dfa458-38
0.315
DAV-CRI-d1e0885a-2
0.315
NIR-THE-0d6461ce-7
0.315
JAN-GHE-fd8d85a5-5
0.314
TAT-ENA-80bfd3e5-10
0.314
STE-UNK-13e151dd-1
0.314
WIL-LEE-23e8b574-4
0.312
PAT-UNK-b2d83456-4
0.311
KIM-UNI-2ee5d8f9-1
0.311
BEN-VAN-d8fd1356-21
0.310
ANT-DIA-b7f58f21-9
0.308
DAV-CRI-d1e0885a-3
0.307
WIL-LEE-1f71e281-1
0.307
JOO-IND-6372a4f3-5
0.306
JAN-GHE-1d98ec1c-2
0.305
MED-COV-4280ac29-31
0.305
AAR-POS-d2a4d1df-40
0.305
VIC-UNI-33d4332f-2
0.303
SAD-SAT-24589cd1-9
0.303
BEN-VAN-d8fd1356-24
0.302
JOH-UNK-14e6adc5-6
0.301
VIC-UNI-33d4332f-1
0.301
BEN-VAN-c986b20b-4
0.300
JAN-GHE-1d98ec1c-8
0.298
DAR-DIA-fb20be43-17
0.296
JAN-GHE-fd8d85a5-4
0.295
BEN-VAN-c986b20b-17
0.295
DAR-DIA-fb20be43-1
0.295
MED-COV-4280ac29-35
0.295
JON-UIO-066ce08b-16
0.294
JON-UIO-066ce08b-9
0.293
MED-COV-4280ac29-24
0.292
NEH-REV-107bcf72-5
0.291
BEN-VAN-c986b20b-13
0.290
JOO-IND-6372a4f3-4
0.289
AAR-POS-d2a4d1df-41
0.289
TAT-ENA-80bfd3e5-20
0.289
JAN-GHE-1d98ec1c-4
0.287
BEN-DND-6de5dfa0-11
0.287
ALP-POS-6747fa38-1
0.287
NIR-THE-d08c3b48-1
0.287
JAN-GHE-1d98ec1c-3
0.287
VLA-UCB-05e51b3f-1
0.287
NAU-LAT-a5c7d7cb-1
0.287
MAK-UNK-849bee6c-18
0.286
MAK-UNK-516d8086-31
0.286
PET-SGC-39d74636-2
0.286
JAN-UNI-2e92c4b1-3
0.286
TAM-UNI-d1c3dd9f-13
0.286
BEN-VAN-c986b20b-5
0.286
MAK-UNK-10dfa458-44
0.284
MAK-UNK-849bee6c-4
0.284
MAK-UNK-849bee6c-19
0.283
MAK-UNK-e4a48a85-26
0.283
MAK-UNK-10dfa458-40
0.282
BEN-VAN-c986b20b-2
0.281
JOH-UNK-14e6adc5-8
0.281
BEN-VAN-c986b20b-16
0.281