Molecular Properties | |
SMILES: | N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O |
MW: | 534.574 |
Fraction sp3: | 0.43 |
HBA: | 8 |
HBD: | 11 |
Rotatable Bonds: | 15 |
TPSA: | 268.77 |
cLogP: | -3.17542999999999 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
imine
imine
Imine 3
Long aliphatic chain
Dipeptide
AAR-POS-d2a4d1df-14
SAL-INS-68b48d12-5
0.826
SAL-INS-68b48d12-7
0.755
SAL-INS-68b48d12-11
0.626
SAL-INS-68b48d12-10
0.616
SAL-INS-68b48d12-3
0.565
SAL-INS-68b48d12-6
0.556
SAL-INS-68b48d12-8
0.518
SAL-INS-a5f8a8b9-1
0.480
SAL-INS-68b48d12-1
0.466
NIC-BIO-3276ca7f-2
0.449
YIA-UNI-71f25a82-1
0.427
SHA-THE-408e7524-16
0.426
NIC-BIO-3276ca7f-7
0.424
FAR-UNI-9a76d7b5-1
0.422
AAR-POS-fca48359-12
0.422
YIA-UNI-71f25a82-2
0.412
MAR-TRE-f5c2d31c-47
0.402
MAR-TRE-4f781e27-6
0.394
MAR-UCB-195bc32d-18
0.386
MAR-TRE-74c6519b-79
0.374
MAR-UCB-195bc32d-9
0.361
MAR-TRE-4f781e27-69
0.358
SAL-INS-68b48d12-12
0.352
CUN-WAB-25b584ee-1
0.349
SAN-PRS-3c4a6997-2
0.340
MAR-TRE-4f39ef4a-5
0.340
MAR-TRE-85681e92-33
0.337
SAL-INS-68b48d12-4
0.333
MAR-TRE-4f39ef4a-9
0.330
PRA-UNK-c22cca29-1
0.327
ABH-HOE-1cbf6cd9-1
0.325
LON-WEI-4d77710c-20
0.322
LON-WEI-5e7d1b3e-20
0.322
SUN-WAB-e274cdaf-1
0.319
PRA-UNK-35958606-1
0.318
WIL-UNI-1faa9b10-29
0.315
SHA-THE-408e7524-9
0.315
ABH-HOE-1cbf6cd9-2
0.312
SHA-THE-408e7524-12
0.312
NJA-MAN-b9fb953f-5
0.311
MAR-UCB-195bc32d-22
0.309
CUN-WAB-25b584ee-2
0.306
ABH-HOE-1cbf6cd9-4
0.302
MAR-TRE-fd17a9b8-35
0.300
MAR-TRE-fd17a9b8-10
0.298
AAR-UNI-c25c2f1e-72
0.297
SAL-INS-68b48d12-2
0.297
SAL-INS-a5f8a8b9-2
0.294
MAR-TRE-85681e92-68
0.294
ANT-OPE-ab37bd51-2
0.292
AAR-UNI-c25c2f1e-73
0.292
AAR-UNI-c25c2f1e-26
0.289
BRU-UNI-248b30bc-8
0.281
SHA-THE-408e7524-10
0.280
MAR-TRE-85681e92-69
0.278
MAR-TRE-85681e92-53
0.277
MAR-TRE-36bf7dba-27
0.276
FEL-WAB-fb168420-2
0.276
MAR-TRE-36bf7dba-21
0.274
MAR-TRE-36bf7dba-26
0.273
MAR-TRE-fd17a9b8-18
0.273
NIC-BIO-3276ca7f-1
0.272
JUS-UNI-57125a42-1
0.272
MAR-UCB-195bc32d-4
0.270
WAL-WAB-c1441da0-1
0.269
MAR-TRE-b77b7921-67
0.266
AAR-UNI-c25c2f1e-29
0.263
JOH-MSK-a63bdd1d-10
0.263
NIC-BIO-b40446ce-1
0.263
AAR-UNI-c25c2f1e-34
0.262
LON-WEI-1908424e-9
0.261
NIC-BIO-3276ca7f-4
0.261
NIC-BIO-b40446ce-2
0.258
WAL-WAB-c1441da0-2
0.257
BUG-UNK-6d12595f-1
0.255
MAR-UCB-195bc32d-13
0.255
MAR-TRE-87acfbcc-53
0.255
BRU-UNI-248b30bc-12
0.250
RED-RED-10c9212c-42
0.248
MAR-TRE-fd17a9b8-1
0.246
FEL-WAB-fb168420-3
0.246
ALP-POS-a3de0cb1-15
0.246
NIC-BIO-3276ca7f-3
0.244
MAT-POS-ea426761-94
0.242
MAR-TRE-be9ff7d2-10
0.241
MAT-POS-162a9720-8
0.240
MAR-TRE-fd17a9b8-25
0.239
NIC-BIO-3276ca7f-6
0.238
MAR-TRE-85681e92-45
0.237
RED-RED-10c9212c-9
0.237
FAR-UNI-a04c1544-1
0.236
JIN-POS-6dc588a4-5
0.236
MAR-TRE-4f39ef4a-68
0.236
MAR-TRE-f6f5f473-6
0.235
MAR-TRE-85681e92-38
0.235
MAR-TRE-85681e92-60
0.235
MAR-TRE-85681e92-64
0.235
NIC-BIO-3276ca7f-5
0.233
IAN-BAS-8ad3d156-1
0.233
SHA-THE-408e7524-15
0.231