Molecular Properties | |
SMILES: | C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1 |
MW: | 409.534 |
Fraction sp3: | 0.48 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 80.47 |
cLogP: | 1.4088 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
JAN-GHE-6413aaf8-5
0.701
JAN-GHE-6413aaf8-1
0.642
JAN-GHE-6413aaf8-7
0.637
JAN-GHE-6413aaf8-8
0.635
PAT-UNK-b2d83456-4
0.578
JAN-GHE-6413aaf8-9
0.567
DUN-NEW-f8ce3686-24
0.542
DUN-NEW-f8ce3686-11
0.516
JAN-GHE-6413aaf8-4
0.486
JAN-GHE-6413aaf8-3
0.472
JAN-GHE-6413aaf8-2
0.441
NAU-LAT-81109c57-2
0.416
DUN-NEW-f8ce3686-21
0.402
MAK-UNK-ec98eaf6-47
0.400
JAN-GHE-6413aaf8-10
0.368
JOO-IND-6372a4f3-4
0.365
JOH-MSK-d60b0211-1
0.364
PAT-UNK-b2d83456-5
0.364
MAK-UNK-10dfa458-7
0.356
HAN-NEW-5f56c3bc-4
0.353
CAL-AMP-9edebd8f-1
0.347
ELE-IMP-dfb36048-2
0.347
DUN-NEW-f8ce3686-10
0.347
MAT-POS-2db6411e-1
0.343
JOK-SYG-b9f02a42-1
0.336
DAR-DIA-fb20be43-14
0.336
DAR-DIA-fb20be43-11
0.333
NAU-LAT-f723e322-1
0.333
JOK-SYG-302da050-1
0.333
STU-CHA-bc0a9883-1
0.333
DAR-DIA-fb20be43-15
0.333
JOK-SYG-b9f02a42-2
0.330
NAU-LAT-f723e322-2
0.330
JOK-SYG-b9f02a42-3
0.328
TAM-UNI-c140e31a-16
0.327
MAK-UNK-6ca90168-13
0.326
MAT-POS-4e253971-2
0.317
ELE-IMP-dfb36048-5
0.316
MAK-UNK-be5ffcbc-2
0.315
AHN-SAT-02ef6d10-10
0.312
SAM-UNK-903735bd-1
0.309
MAK-UNK-10dfa458-2
0.309
SAD-SAT-1f400d17-1
0.308
SAD-SAT-f0a2747f-6
0.304
SAD-SAT-b55127ae-10
0.302
ANT-OPE-d972fbad-1
0.301
MAK-UNK-10dfa458-15
0.298
ANT-OPE-c0c3e7cc-1
0.296
MED-COV-4280ac29-21
0.292
SAD-SAT-1f400d17-6
0.290
SAD-SAT-b55127ae-4
0.289
MAK-UNK-be5ffcbc-4
0.288
PAU-WEI-b9b69149-7
0.288
SAD-SAT-2ceae68f-8
0.287
PAU-WEI-b9b69149-9
0.285
JAN-GHE-bf40f168-9
0.284
MAK-UNK-10dfa458-1
0.284
PAU-WEI-b9b69149-8
0.283
MAK-UNK-ec98eaf6-54
0.282
NIR-THE-0d6461ce-2
0.282
MAR-TRE-4f781e27-23
0.282
TAM-UNI-d1c3dd9f-20
0.281
BEN-VAN-d8fd1356-22
0.280
MAK-UNK-ec98eaf6-55
0.280
PAU-WEI-f734c343-1
0.280
ORN-MSD-5b974918-1
0.280
MAK-UNK-ec98eaf6-56
0.279
MAK-UNK-10dfa458-14
0.278
BEN-VAN-d8fd1356-21
0.276
STU-CHA-128b80be-2
0.274
BEN-VAN-d8fd1356-23
0.273
SEA-TRI-98d2cd42-1
0.273
MAK-UNK-10dfa458-8
0.272
NIR-THE-0d6461ce-3
0.269
MAR-TRE-3159af1a-81
0.269
BEN-VAN-d8fd1356-20
0.269
RAM-SYN-2a37ce6c-3
0.267
ANT-OPE-b90194ad-1
0.266
AHN-SAT-02ef6d10-6
0.265
MAK-UNK-ec98eaf6-8
0.264
JOK-SYG-302da050-2
0.261
MAK-UNK-10dfa458-38
0.261
MAR-SOS-82e3a7c7-2
0.261
MAR-SOS-c7881798-3
0.261
SAD-SAT-581007d4-8
0.260
MAK-UNK-ec98eaf6-41
0.260
MAR-TRE-3e4e6814-62
0.259
MAR-TRE-9c797165-13
0.259
NAU-LAT-81109c57-4
0.259
MAK-UNK-e4a48a85-26
0.257
SAD-SAT-b55127ae-1
0.255
PET-SGC-f818f65b-1
0.255
SAM-UNK-903735bd-2
0.255
TAM-UNI-c140e31a-15
0.255
SIM-DEM-265738e1-1
0.255
ELE-IMP-dfb36048-1
0.255
NAU-LAT-81109c57-6
0.254
JOH-UNI-0e1753c1-2
0.253
MAK-UNK-6ca90168-2
0.252
LON-WEI-af038623-6
0.252