Molecular Properties | |
SMILES: | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O |
MW: | 594.673 |
Fraction sp3: | 0.34 |
HBA: | 7 |
HBD: | 10 |
Rotatable Bonds: | 16 |
TPSA: | 248.54 |
cLogP: | -0.925029999999993 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
imine
imine
Imine 3
Long aliphatic chain
Dipeptide
AAR-POS-d2a4d1df-14
SAL-INS-68b48d12-9
0.826
SAL-INS-68b48d12-3
0.724
SAL-INS-68b48d12-7
0.710
SAL-INS-68b48d12-11
0.674
SAL-INS-68b48d12-6
0.642
SAL-INS-a5f8a8b9-1
0.586
SAL-INS-68b48d12-1
0.570
SAL-INS-68b48d12-10
0.537
AAR-POS-fca48359-12
0.525
FAR-UNI-9a76d7b5-1
0.525
SAL-INS-68b48d12-8
0.479
NIC-BIO-3276ca7f-7
0.470
YIA-UNI-71f25a82-1
0.455
YIA-UNI-71f25a82-2
0.440
SHA-THE-408e7524-16
0.419
SAL-INS-68b48d12-4
0.415
ABH-HOE-1cbf6cd9-1
0.410
SAL-INS-68b48d12-12
0.407
CUN-WAB-25b584ee-1
0.406
NIC-BIO-3276ca7f-2
0.396
MAR-TRE-f5c2d31c-47
0.392
ABH-HOE-1cbf6cd9-2
0.392
ABH-HOE-1cbf6cd9-4
0.392
SHA-THE-408e7524-9
0.384
MAR-UCB-195bc32d-18
0.376
MAR-TRE-4f781e27-6
0.373
SUN-WAB-e274cdaf-1
0.371
PRA-UNK-c22cca29-1
0.362
SAL-INS-68b48d12-2
0.359
SAL-INS-a5f8a8b9-2
0.356
MAR-TRE-74c6519b-79
0.354
MAR-UCB-195bc32d-9
0.340
MAR-TRE-4f781e27-69
0.339
JUS-UNI-57125a42-1
0.336
SAN-PRS-3c4a6997-2
0.320
MAR-TRE-85681e92-33
0.318
FAR-UNI-a04c1544-1
0.315
MAR-TRE-4f39ef4a-5
0.310
SHA-THE-408e7524-12
0.309
SHA-THE-408e7524-8
0.308
FAR-UNI-124f5ee8-1
0.307
LON-WEI-4d77710c-20
0.306
LON-WEI-5e7d1b3e-20
0.306
ABH-HOE-1cbf6cd9-3
0.303
NIC-BIO-3276ca7f-4
0.302
MAR-TRE-4f39ef4a-9
0.302
WIL-UNI-1faa9b10-29
0.299
NIC-BIO-b40446ce-2
0.298
NJA-MAN-b9fb953f-5
0.297
PRA-UNK-35958606-1
0.296
MAR-TRE-fd17a9b8-10
0.294
MAR-UCB-195bc32d-22
0.291
CUN-WAB-25b584ee-2
0.288
AAR-UNI-c25c2f1e-73
0.288
MAR-TRE-fd17a9b8-35
0.284
MAR-TRE-85681e92-68
0.278
ANT-OPE-ab37bd51-2
0.277
PAU-UNI-6d15a9f5-4
0.276
AAR-UNI-c25c2f1e-26
0.276
ALP-POS-a3de0cb1-15
0.275
AAR-UNI-c25c2f1e-72
0.272
MAR-TRE-36bf7dba-21
0.271
BRU-UNI-248b30bc-8
0.269
WAL-WAB-c1441da0-1
0.267
JUA-UNI-a9dfaed1-6
0.266
MAR-TRE-85681e92-69
0.264
JUA-UNI-b93289a4-6
0.264
MAR-TRE-36bf7dba-27
0.264
JAN-GHE-f375bf5b-1
0.263
MAR-TRE-85681e92-53
0.263
PAU-UNI-6d15a9f5-6
0.263
FEL-WAB-fb168420-2
0.262
MAR-TRE-fd17a9b8-18
0.260
MAR-TRE-36bf7dba-26
0.260
BAR-COM-4e090d3a-19
0.256
MAK-UNK-c44f4be0-10
0.256
SHA-THE-408e7524-10
0.256
ALP-POS-8ed8d9ec-6
0.256
WAL-WAB-c1441da0-2
0.255
MAR-UCB-195bc32d-4
0.255
MAR-TRE-b77b7921-67
0.254
MAR-TRE-87acfbcc-53
0.252
AAR-UNI-c25c2f1e-29
0.250
BRU-UNI-248b30bc-12
0.248
ARI-TAT-5792557e-28
0.248
JOH-MSK-a63bdd1d-10
0.248
NIC-BIO-3276ca7f-6
0.246
JIN-POS-6dc588a4-5
0.246
MAR-TRE-e86a56b5-55
0.245
MAR-TRE-fd17a9b8-1
0.244
FEL-WAB-fb168420-3
0.244
MAR-SOS-c7881798-1
0.241
MAR-SOS-82e3a7c7-11
0.241
MAK-UNK-ec98eaf6-54
0.241
MAR-UCB-195bc32d-13
0.241
MAR-TRE-e86a56b5-98
0.240
AAR-UNI-c25c2f1e-34
0.240
MAT-POS-ea426761-94
0.240
BUG-UNK-6d12595f-1
0.239
PRA-UNK-95a569ae-1
0.238