Molecular Properties | |
SMILES: | N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O |
MW: | 504.548 |
Fraction sp3: | 0.41 |
HBA: | 7 |
HBD: | 10 |
Rotatable Bonds: | 14 |
TPSA: | 248.54 |
cLogP: | -2.53632999999999 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
imine
imine
Imine 3
Long aliphatic chain
Dipeptide
AAR-POS-d2a4d1df-14
SAL-INS-68b48d12-9
0.755
SAL-INS-68b48d12-5
0.710
SAL-INS-68b48d12-1
0.638
SAL-INS-68b48d12-8
0.589
SAL-INS-a5f8a8b9-1
0.510
SAL-INS-68b48d12-3
0.485
SAL-INS-68b48d12-10
0.468
SAL-INS-68b48d12-11
0.466
NIC-BIO-3276ca7f-2
0.450
SAL-INS-68b48d12-6
0.449
NIC-BIO-3276ca7f-7
0.440
YIA-UNI-71f25a82-1
0.416
MAR-TRE-f5c2d31c-47
0.404
YIA-UNI-71f25a82-2
0.402
ABH-HOE-1cbf6cd9-1
0.397
MAR-TRE-4f781e27-6
0.383
ABH-HOE-1cbf6cd9-2
0.379
MAR-UCB-195bc32d-9
0.378
MAR-TRE-74c6519b-79
0.376
MAR-UCB-195bc32d-18
0.374
AAR-POS-fca48359-12
0.370
FAR-UNI-9a76d7b5-1
0.370
SHA-THE-408e7524-16
0.360
MAR-TRE-4f781e27-69
0.349
SAL-INS-68b48d12-2
0.345
CUN-WAB-25b584ee-1
0.339
PRA-UNK-c22cca29-1
0.335
SAL-INS-a5f8a8b9-2
0.331
MAR-TRE-4f39ef4a-5
0.330
SAN-PRS-3c4a6997-2
0.330
MAR-TRE-85681e92-33
0.327
MAR-UCB-195bc32d-22
0.327
PRA-UNK-35958606-1
0.327
LON-WEI-5e7d1b3e-20
0.314
LON-WEI-4d77710c-20
0.314
SUN-WAB-e274cdaf-1
0.311
MAR-TRE-4f39ef4a-9
0.310
SHA-THE-408e7524-9
0.308
WIL-UNI-1faa9b10-29
0.307
NJA-MAN-b9fb953f-5
0.304
MAR-TRE-36bf7dba-27
0.301
CUN-WAB-25b584ee-2
0.297
AAR-UNI-c25c2f1e-73
0.296
ABH-HOE-1cbf6cd9-4
0.295
NIC-BIO-b40446ce-2
0.294
AAR-UNI-c25c2f1e-26
0.293
MAR-TRE-fd17a9b8-35
0.292
MAR-TRE-fd17a9b8-10
0.291
ABH-HOE-1cbf6cd9-3
0.289
NIC-BIO-b40446ce-1
0.288
MAR-TRE-36bf7dba-21
0.288
MAR-TRE-36bf7dba-26
0.287
BRU-UNI-248b30bc-8
0.284
FEL-WAB-fb168420-2
0.280
AAR-UNI-c25c2f1e-72
0.279
AAR-UNI-c25c2f1e-29
0.278
MAR-TRE-fd17a9b8-18
0.276
NIC-BIO-3276ca7f-4
0.276
NIC-BIO-3276ca7f-1
0.276
MAR-UCB-195bc32d-4
0.275
MAR-TRE-85681e92-68
0.274
ANT-OPE-ab37bd51-2
0.273
WAL-WAB-c1441da0-1
0.273
MAR-TRE-b77b7921-67
0.270
NIC-BIO-3276ca7f-3
0.269
NIC-BIO-3276ca7f-6
0.262
SHA-THE-408e7524-10
0.262
BUG-UNK-6d12595f-1
0.262
SHA-THE-408e7524-12
0.261
MAR-TRE-85681e92-69
0.261
FEL-WAB-fb168420-3
0.260
MAR-TRE-85681e92-53
0.259
SAL-INS-68b48d12-4
0.256
AAR-UNI-c25c2f1e-34
0.256
JOH-MSK-a63bdd1d-10
0.255
LON-WEI-1908424e-9
0.254
JIN-POS-6dc588a4-5
0.252
SAL-INS-68b48d12-12
0.252
WAL-WAB-c1441da0-2
0.252
MAR-TRE-85681e92-38
0.250
ALP-POS-a3de0cb1-15
0.250
MAR-TRE-fd17a9b8-1
0.250
NIC-BIO-3276ca7f-5
0.248
MAR-TRE-87acfbcc-53
0.248
MAR-UCB-195bc32d-13
0.248
MAR-TRE-be9ff7d2-10
0.246
JUS-UNI-57125a42-1
0.244
MAR-TRE-fd17a9b8-25
0.243
RED-RED-10c9212c-42
0.242
MAR-TRE-74c6519b-68
0.241
MAR-TRE-85681e92-45
0.241
MAR-TRE-85681e92-60
0.239
MAR-TRE-85681e92-64
0.239
NIM-UNI-310206f0-31
0.239
IAN-BAS-8ad3d156-1
0.237
VLA-UCB-38f570bb-1
0.236
MAT-POS-ea426761-94
0.236
JUR-SOU-0920801e-6
0.236
MAR-TRE-85681e92-20
0.235
GAB-REV-df64cf17-18
0.235