Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12 |
MW: | 367.453 |
Fraction sp3: | 0.45 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 92.23 |
cLogP: | 1.38228 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
PAT-UNK-b2d83456-5
1.000
NAU-LAT-f723e322-2
0.627
PAT-UNK-b2d83456-4
0.600
STU-CHA-bc0a9883-1
0.576
JOK-SYG-302da050-1
0.576
DAR-DIA-fb20be43-11
0.576
NAU-LAT-f723e322-1
0.576
DAR-DIA-fb20be43-15
0.576
JOK-SYG-b9f02a42-1
0.575
MAK-UNK-be5ffcbc-2
0.561
DAR-DIA-fb20be43-14
0.557
JOK-SYG-b9f02a42-2
0.544
JOK-SYG-b9f02a42-3
0.538
MAK-UNK-be5ffcbc-4
0.518
SAM-UNK-903735bd-1
0.512
JAN-GHE-6413aaf8-5
0.506
DUN-NEW-f8ce3686-24
0.506
ROB-UNI-b2e39629-7
0.494
BEN-VAN-d8fd1356-21
0.481
JOH-MSK-2d8052dc-1
0.460
NIR-THE-0d6461ce-2
0.447
DUN-NEW-f8ce3686-11
0.444
JOH-MEM-4bb7e4cc-1
0.422
DUN-NEW-f8ce3686-12
0.422
MAT-GIT-deadff56-1
0.422
MAK-UNK-be5ffcbc-6
0.411
MAK-UNK-be5ffcbc-9
0.410
TAM-UNI-c140e31a-15
0.409
SIM-DEM-265738e1-1
0.409
PET-SGC-f818f65b-1
0.409
ELE-IMP-dfb36048-1
0.409
SAM-UNK-903735bd-2
0.409
WIL-LEE-23e8b574-2
0.405
GAB-REV-4a4e2ff3-13
0.404
BEN-VAN-d8fd1356-24
0.402
JAN-GHE-fd8d85a5-1
0.400
NIR-THE-0d6461ce-3
0.398
WIL-LEE-1f71e281-6
0.398
HAN-NEW-5f56c3bc-2
0.398
BEN-VAN-d8fd1356-20
0.398
NAU-LAT-81109c57-6
0.396
KIM-UNI-7d12df64-2
0.395
GAB-REV-4a4e2ff3-6
0.394
BEN-DND-362d364a-8
0.393
ROB-UNI-b2e39629-4
0.393
JAN-GHE-fd8d85a5-12
0.389
ELE-IMP-dfb36048-2
0.386
DUN-NEW-f8ce3686-10
0.386
JAN-GHE-fd8d85a5-8
0.386
CAL-AMP-9edebd8f-1
0.386
ASH-UNK-40b46b30-5
0.383
BEN-VAN-d8fd1356-22
0.382
MAK-UNK-ec98eaf6-33
0.380
JAN-GHE-6413aaf8-7
0.378
WIL-LEE-23e8b574-3
0.376
GAB-REV-4a4e2ff3-14
0.376
JAN-GHE-6413aaf8-8
0.375
ROB-UNI-b2e39629-6
0.375
GAB-REV-4a4e2ff3-8
0.371
DUN-NEW-f8ce3686-21
0.371
JAN-GHE-6413aaf8-1
0.365
JAN-GHE-6413aaf8-6
0.364
TAM-UNI-d1c3dd9f-18
0.363
HAN-NEW-5f56c3bc-4
0.361
TAM-UNI-c140e31a-2
0.357
JOK-SYG-b7365cd7-1
0.355
LON-WEI-af038623-6
0.354
MAK-UNK-be5ffcbc-5
0.354
MAK-UNK-ec98eaf6-34
0.352
MAT-POS-2db6411e-1
0.351
JOK-SYG-302da050-2
0.351
SCO-VAN-260d9628-6
0.351
PAT-UNK-b2d83456-1
0.349
TAM-UNI-d1c3dd9f-17
0.348
TAM-UNI-d1c3dd9f-20
0.347
GAB-REV-4a4e2ff3-21
0.347
NAU-LAT-81109c57-5
0.347
MAK-UNK-ec98eaf6-47
0.346
GAB-REV-4a4e2ff3-11
0.346
GAB-REV-4a4e2ff3-4
0.346
ROB-UNI-b2e39629-10
0.344
NAU-LAT-81109c57-3
0.343
ASH-UNK-40b46b30-7
0.343
MED-COV-4280ac29-21
0.343
GAB-REV-4a4e2ff3-18
0.343
FRA-DIA-8640f307-2
0.341
JAN-GHE-fd8d85a5-6
0.340
ROB-UNI-b2e39629-5
0.340
GAB-REV-4a4e2ff3-3
0.340
GAB-REV-4a4e2ff3-15
0.340
ROB-UNI-b2e39629-12
0.340
SAN-PRS-3c4a6997-2
0.337
SAN-PRS-3c4a6997-1
0.337
AAR-POS-d2a4d1df-2
0.337
GAB-REV-4a4e2ff3-19
0.337
GAB-REV-4a4e2ff3-1
0.336
GAB-REV-4a4e2ff3-10
0.336
DAR-DIA-caba39e3-6
0.336
PAU-WEI-b9b69149-7
0.336
TAM-UNI-c140e31a-16
0.333