Molecular Properties | |
SMILES: | CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(N)=O |
MW: | 546.585 |
Fraction sp3: | 0.42 |
HBA: | 7 |
HBD: | 9 |
Rotatable Bonds: | 15 |
TPSA: | 250.63 |
cLogP: | -2.77299999999999 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
Dipeptide
AAR-POS-d2a4d1df-14
SAL-INS-68b48d12-10
0.793
SAL-INS-68b48d12-6
0.730
SAL-INS-68b48d12-2
0.646
SAL-INS-68b48d12-7
0.589
SAL-INS-a5f8a8b9-2
0.559
SAL-INS-68b48d12-9
0.518
NIC-BIO-3276ca7f-2
0.515
SAL-INS-68b48d12-4
0.505
SAL-INS-68b48d12-12
0.495
NIC-BIO-3276ca7f-7
0.490
SAL-INS-68b48d12-5
0.479
MAR-TRE-74c6519b-79
0.421
YIA-UNI-71f25a82-2
0.407
MAR-TRE-4f781e27-6
0.389
MAR-TRE-f5c2d31c-47
0.369
MAR-UCB-195bc32d-18
0.366
NJA-MAN-b9fb953f-5
0.364
YIA-UNI-71f25a82-1
0.361
MAR-TRE-4f781e27-69
0.355
SAN-PRS-3c4a6997-2
0.351
SHA-THE-408e7524-16
0.349
CUN-WAB-25b584ee-1
0.345
SAL-INS-a5f8a8b9-1
0.345
SAL-INS-68b48d12-1
0.345
PRA-UNK-35958606-1
0.344
NIC-BIO-b40446ce-1
0.328
NIC-BIO-3276ca7f-1
0.327
MAR-TRE-4f39ef4a-9
0.327
ABH-HOE-1cbf6cd9-1
0.323
NIC-BIO-b40446ce-2
0.322
MAR-TRE-85681e92-33
0.321
NIC-BIO-3276ca7f-3
0.319
MAR-UCB-195bc32d-9
0.317
SUN-WAB-e274cdaf-1
0.317
NIC-BIO-3276ca7f-4
0.316
WIL-UNI-1faa9b10-29
0.313
MAR-TRE-4f39ef4a-5
0.312
NIC-BIO-3276ca7f-6
0.311
SHA-THE-408e7524-12
0.311
NIC-BIO-3276ca7f-5
0.308
MAR-UCB-195bc32d-22
0.307
MAR-TRE-36bf7dba-27
0.306
MAR-TRE-36bf7dba-21
0.304
ANT-OPE-ab37bd51-2
0.303
PRA-UNK-c22cca29-1
0.301
ABH-HOE-1cbf6cd9-2
0.301
BRU-UNI-248b30bc-8
0.298
SAL-INS-68b48d12-11
0.297
MAR-TRE-fd17a9b8-10
0.297
LON-WEI-5e7d1b3e-20
0.288
LON-WEI-4d77710c-20
0.288
MAR-TRE-fd17a9b8-35
0.287
ABH-HOE-1cbf6cd9-3
0.285
AAR-UNI-c25c2f1e-29
0.284
SAL-INS-68b48d12-3
0.284
MAR-TRE-36bf7dba-26
0.282
AAR-UNI-c25c2f1e-73
0.280
CUN-WAB-25b584ee-2
0.279
AAR-UNI-c25c2f1e-26
0.278
BUG-UNK-6d12595f-1
0.275
MAK-UNK-c44f4be0-2
0.273
JIN-POS-6dc588a4-5
0.270
SHA-THE-408e7524-10
0.268
FEL-WAB-fb168420-2
0.264
ABH-HOE-1cbf6cd9-4
0.263
JOH-MSK-a63bdd1d-10
0.263
AAR-UNI-c25c2f1e-34
0.262
FAR-UNI-9a76d7b5-1
0.261
AAR-POS-fca48359-12
0.261
NAU-LAT-30527ac5-6
0.260
WAL-WAB-c1441da0-1
0.259
PRA-UNK-95a569ae-1
0.259
FEL-WAB-fb168420-3
0.256
MAR-TRE-b77b7921-67
0.256
SHA-THE-408e7524-9
0.255
AAR-UNI-c25c2f1e-72
0.254
MAK-UNK-c44f4be0-1
0.254
MAT-POS-162a9720-8
0.252
ROB-UNI-daaf9793-1
0.252
MAT-POS-e1b5ac6b-1
0.252
LON-WEI-1908424e-9
0.250
SCO-VAN-260d9628-5
0.250
WAL-WAB-c1441da0-2
0.248
RED-RED-10c9212c-42
0.248
MAR-TRE-85681e92-68
0.248
MAR-TRE-fd17a9b8-1
0.246
MAR-TRE-85681e92-69
0.246
ALP-POS-a3de0cb1-15
0.246
GAB-REV-70cc3ca5-17
0.246
NIC-BIO-7d400292-1
0.246
MAK-UNK-a7992eb3-25
0.245
MAR-TRE-85681e92-53
0.244
MAR-TRE-fd17a9b8-18
0.242
GAB-REV-df64cf17-18
0.242
ADA-UCB-6c2cb422-8
0.241
DAR-DIA-8e329c92-6
0.240
MAR-TRE-fd17a9b8-25
0.239
AAR-POS-d2a4d1df-16
0.239
SHA-THE-408e7524-15
0.238
MAR-UCB-f313ec4d-1
0.238