Molecular Properties | |
SMILES: | C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1 |
MW: | 326.4 |
Fraction sp3: | 0.33 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 82.43 |
cLogP: | 1.0259 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
JAN-GHE-6413aaf8-5
0.654
JAN-GHE-6413aaf8-7
0.646
JAN-GHE-6413aaf8-10
0.595
JAN-GHE-6413aaf8-1
0.593
JAN-GHE-6413aaf8-8
0.586
JAN-GHE-6413aaf8-6
0.567
PAT-UNK-b2d83456-4
0.519
DUN-NEW-f8ce3686-24
0.483
JOO-IND-6372a4f3-4
0.455
JAN-GHE-6413aaf8-4
0.430
DUN-NEW-f8ce3686-11
0.420
MAT-POS-2db6411e-1
0.419
SAD-SAT-1f400d17-1
0.389
MAT-POS-4e253971-2
0.388
MAK-UNK-10dfa458-7
0.386
ANT-OPE-d972fbad-1
0.378
SAD-SAT-b55127ae-10
0.377
SAD-SAT-f0a2747f-6
0.373
JAN-GHE-6413aaf8-3
0.373
MAK-UNK-6ca90168-13
0.372
AHN-SAT-02ef6d10-10
0.372
JAN-GHE-6413aaf8-2
0.369
MAK-UNK-10dfa458-2
0.368
SAD-SAT-1f400d17-6
0.365
SAD-SAT-b55127ae-4
0.359
BEN-VAN-d8fd1356-22
0.356
MAK-UNK-10dfa458-1
0.355
BEN-VAN-d8fd1356-21
0.353
ANT-OPE-c0c3e7cc-1
0.350
SAD-SAT-581007d4-8
0.338
SAD-SAT-2ceae68f-8
0.337
MAK-UNK-10dfa458-8
0.333
DUN-NEW-f8ce3686-21
0.330
AHN-SAT-02ef6d10-6
0.329
MAK-UNK-10dfa458-15
0.327
JAN-GHE-bf40f168-9
0.315
STU-CHA-128b80be-2
0.313
STU-CHA-0f79177c-1
0.312
JOK-SYG-302da050-2
0.312
SEA-TRI-98d2cd42-1
0.311
MAK-UNK-ec98eaf6-47
0.311
JOH-MSK-d60b0211-1
0.309
PAT-UNK-b2d83456-5
0.309
BEN-VAN-d8fd1356-24
0.300
MAK-UNK-6ca90168-12
0.295
MAK-UNK-6ca90168-2
0.294
MAK-UNK-10dfa458-14
0.293
ELE-IMP-dfb36048-5
0.293
NIR-THE-b7e8e081-1
0.292
TOB-UNK-c2aba166-2
0.292
DAR-DIA-fb20be43-11
0.290
STU-CHA-bc0a9883-1
0.290
NAU-LAT-f723e322-1
0.290
DAR-DIA-fb20be43-15
0.290
JOK-SYG-302da050-1
0.290
JOO-IND-6372a4f3-5
0.289
AHN-SAT-02ef6d10-3
0.287
MED-COV-4280ac29-31
0.287
AAR-POS-d2a4d1df-40
0.287
BEN-VAN-d8fd1356-23
0.287
MIH-UNI-e573136b-4
0.287
NAU-LAT-f723e322-2
0.287
JOK-SYG-b9f02a42-3
0.286
ELE-IMP-dfb36048-2
0.286
DUN-NEW-f8ce3686-10
0.286
CAL-AMP-9edebd8f-1
0.286
BEN-VAN-d8fd1356-20
0.283
SAD-SAT-b55127ae-1
0.282
DAR-DIA-fb20be43-14
0.282
JOK-SYG-b9f02a42-1
0.282
JOH-UNI-0e1753c1-2
0.280
BEN-DND-03ad4429-7
0.280
JAG-SYN-9c2cd0bd-1
0.280
MAK-UNK-10dfa458-4
0.280
HAN-NEW-5f56c3bc-4
0.279
SAD-SAT-f0a2747f-9
0.279
JOO-IND-6372a4f3-6
0.278
JOK-SYG-b9f02a42-2
0.276
JON-UIO-066ce08b-11
0.276
PEI-IMP-3d837503-2
0.275
BEN-DND-03ad4429-3
0.274
MAK-UNK-10dfa458-5
0.274
MAK-UNK-10dfa458-13
0.271
TAM-UNI-d1c3dd9f-20
0.270
TAM-UNI-c140e31a-16
0.270
MED-COV-4280ac29-14
0.268
DAR-DIA-fb20be43-9
0.268
MAK-UNK-10dfa458-10
0.267
MAK-UNK-10dfa458-9
0.267
JOH-UNI-27ac80fd-3
0.265
MAK-UNK-6ca90168-21
0.263
KRI-MAR-d2e3ef86-6
0.262
DAV-IMP-59dd6621-23
0.262
MAK-UNK-7c9d1431-20
0.262
SAD-SAT-c989feaa-7
0.260
AHN-SAT-02ef6d10-7
0.260
MAK-UNK-10dfa458-38
0.260
JAN-GHE-1d98ec1c-4
0.258
PAU-WEI-b9b69149-7
0.257
SAD-SAT-3a925b8b-10
0.256