Molecular Properties | |
SMILES: | CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1 |
MW: | 299.418 |
Fraction sp3: | 0.5 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 35.58 |
cLogP: | 2.1539 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
triple bond
KIM-UNI-7d12df64-2
0.719
JAN-GHE-fd8d85a5-10
0.621
KIM-UNI-7d12df64-1
0.597
DAR-DIA-fb20be43-3
0.554
JAN-GHE-fd8d85a5-8
0.474
PAT-UNK-b2d83456-2
0.465
JAN-GHE-fd8d85a5-1
0.453
KIM-UNI-7d12df64-3
0.444
JAN-GHE-fd8d85a5-2
0.434
TAM-UNI-d1c3dd9f-18
0.407
SEL-UNI-cd366922-6
0.403
JAN-GHE-fd8d85a5-7
0.385
JAN-GHE-fd8d85a5-6
0.381
CAM-STU-3ef21e73-1
0.368
JAN-GHE-fd8d85a5-3
0.366
BEN-VAN-d8fd1356-21
0.358
JAN-GHE-fd8d85a5-12
0.356
PAU-UNI-52c0427f-1
0.345
BRU-LEF-ae0885ba-1
0.345
DAR-DIA-fb20be43-4
0.345
PAT-UNK-b2d83456-1
0.342
JON-UIO-066ce08b-10
0.341
DAR-DIA-fb20be43-1
0.341
MAK-UNK-516d8086-31
0.330
WIL-LEE-23e8b574-2
0.329
PAT-UNK-b2d83456-5
0.326
JOH-MSK-d60b0211-1
0.326
MAK-UNK-ec98eaf6-21
0.326
MAK-UNK-6435e6c2-3
0.324
MAK-UNK-6435e6c2-2
0.319
BEN-VAN-d8fd1356-24
0.318
DAV-CRI-d1e0885a-2
0.315
JAN-GHE-fd8d85a5-5
0.314
BEN-VAN-d8fd1356-20
0.314
WIL-LEE-23e8b574-4
0.312
PAT-UNK-b2d83456-4
0.311
KIM-UNI-2ee5d8f9-1
0.311
JAN-GHE-fd8d85a5-4
0.310
TAM-UNI-d1c3dd9f-17
0.310
JAN-GHE-1d98ec1c-1
0.310
PAT-UNK-b2d83456-3
0.309
MAK-UNK-516d8086-4
0.308
ROB-UNI-b2e39629-1
0.308
ANT-DIA-b7f58f21-8
0.308
DAR-DIA-fb20be43-5
0.307
WIL-LEE-23e8b574-3
0.305
MAK-UNK-7c9d1431-20
0.295
MED-COV-4280ac29-24
0.292
JOO-IND-6372a4f3-5
0.291
BEN-VAN-c986b20b-13
0.290
BEN-DND-6de5dfa0-19
0.289
JAN-GHE-1d98ec1c-2
0.289
VIC-UNI-33d4332f-2
0.289
HEI-REL-0c990a45-4
0.289
JAN-GHE-1d98ec1c-4
0.287
VIC-UNI-33d4332f-1
0.287
MAT-POS-2db6411e-1
0.286
MAK-UNK-10dfa458-13
0.284
JAN-GHE-1d98ec1c-8
0.282
BEN-VAN-c986b20b-17
0.281
BEN-VAN-c986b20b-10
0.281
MAK-UNK-af83ef51-27
0.280
BEN-DND-6de5dfa0-21
0.279
JON-UIO-066ce08b-16
0.279
BEN-VAN-c986b20b-15
0.278
MAK-UNK-af83ef51-22
0.277
BEN-DND-93268d01-8
0.277
EDJ-MED-3c65e9ce-1
0.277
JON-UIO-066ce08b-9
0.277
JON-UIO-066ce08b-11
0.277
CHR-UNK-e061132b-1
0.277
CHR-UNK-b46452fc-1
0.277
DAR-DIA-fb20be43-6
0.275
MAK-UNK-10dfa458-19
0.275
BEN-DND-6de5dfa0-25
0.274
JON-UIO-066ce08b-3
0.273
JAN-GHE-1d98ec1c-3
0.273
TAM-UNI-d1c3dd9f-1
0.273
DAR-DIA-fb20be43-16
0.273
MAK-UNK-10dfa458-44
0.272
NIM-UNI-02269248-3
0.272
BEN-VAN-c986b20b-4
0.272
BEN-VAN-c986b20b-5
0.272
TAM-UNI-d1c3dd9f-13
0.272
BEN-VAN-d8fd1356-22
0.270
DAV-CRI-d1e0885a-4
0.270
JAN-GHE-1d98ec1c-5
0.270
STE-UNK-13e151dd-1
0.270
ANU-UNK-2781581f-2
0.269
MIH-UNI-6b9ca91a-9
0.269
JOH-UNK-14e6adc5-7
0.267
HEI-REL-0c990a45-2
0.267
BEN-VAN-c986b20b-2
0.267
BEN-VAN-c986b20b-3
0.267
JOH-UNK-14e6adc5-8
0.267
BEN-VAN-c986b20b-16
0.267
JAN-GHE-6413aaf8-5
0.265
BEN-DND-6de5dfa0-26
0.265
BEN-DND-6de5dfa0-24
0.265
BEN-DND-6de5dfa0-20
0.264