Molecular Properties | |
SMILES: | N=C(N)NCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO |
MW: | 669.74 |
Fraction sp3: | 0.39 |
HBA: | 10 |
HBD: | 11 |
Rotatable Bonds: | 20 |
TPSA: | 290.95 |
cLogP: | -3.35402999999999 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aldehyde
aldehyde
Aliphatic long chain
imine
imine
Aldehydes
Filter38_aldehyde
aldehyde
Imine 3
aldehyde
Long aliphatic chain
Dipeptide
Aldehyde
AAR-POS-d2a4d1df-1
ABH-HOE-1cbf6cd9-1
0.897
ABH-HOE-1cbf6cd9-3
0.728
ABH-HOE-1cbf6cd9-4
0.657
SAL-INS-a5f8a8b9-1
0.554
SAL-INS-68b48d12-1
0.554
SAL-INS-68b48d12-3
0.485
SAL-INS-a5f8a8b9-2
0.481
SAL-INS-68b48d12-11
0.467
AAR-POS-fca48359-12
0.452
FAR-UNI-9a76d7b5-1
0.452
SAL-INS-68b48d12-2
0.445
SHA-THE-408e7524-9
0.418
SAL-INS-68b48d12-5
0.392
SAL-INS-68b48d12-7
0.379
SAL-INS-68b48d12-4
0.376
SAL-INS-68b48d12-12
0.369
MAR-TRE-e86a56b5-62
0.355
MAR-TRE-e86a56b5-56
0.355
MAK-UNK-c44f4be0-10
0.345
FAR-UNI-124f5ee8-1
0.330
MAR-TRE-e86a56b5-55
0.330
FAR-UNI-a04c1544-1
0.327
MAK-UNK-c44f4be0-9
0.322
SAL-INS-68b48d12-9
0.312
MAK-UNK-c44f4be0-8
0.311
SAL-INS-68b48d12-6
0.308
MAR-TRE-e86a56b5-69
0.307
JUA-UNI-b93289a4-6
0.301
SAL-INS-68b48d12-8
0.301
NIC-BIO-a68395b7-4
0.300
MAK-UNK-c44f4be0-7
0.298
MAK-UNK-c44f4be0-11
0.295
MAK-UNK-c44f4be0-14
0.294
MAK-UNK-c44f4be0-4
0.294
JUA-UNI-a9dfaed1-6
0.290
MAR-TRE-e86a56b5-66
0.288
MAK-UNK-c44f4be0-3
0.286
MAR-TRE-e86a56b5-45
0.286
CHA-KIN-bfe9b535-8
0.283
AAR-POS-d2a4d1df-16
0.283
ARI-TAT-5792557e-28
0.282
NIM-UNI-ed9fc491-3
0.281
MAR-TRE-e86a56b5-47
0.280
SHA-THE-408e7524-23
0.279
BAR-COM-4e090d3a-19
0.278
MAT-POS-bfefc3ea-2
0.277
NIM-UNI-ed9fc491-1
0.276
SHA-THE-408e7524-16
0.274
MAK-UNK-f983951f-22
0.273
MAR-TRE-e86a56b5-31
0.272
NIC-BIO-a68395b7-2
0.270
VOL-CHA-d666e5ae-2
0.270
SHA-THE-408e7524-8
0.269
NIM-UNI-ed9fc491-4
0.268
NIC-BIO-a68395b7-5
0.266
NIC-BIO-a68395b7-3
0.266
MAR-TRE-e86a56b5-58
0.265
MAK-UNK-10799360-26
0.265
CHA-KIN-bfe9b535-6
0.265
MAR-TRE-e86a56b5-98
0.265
PRA-UNK-95a569ae-1
0.265
CHA-KIN-bfe9b535-1
0.264
SHA-THE-408e7524-17
0.263
MAR-SOS-82e3a7c7-11
0.263
MAR-SOS-c7881798-1
0.263
NIM-UNI-ed9fc491-2
0.263
CHA-KIN-bfe9b535-5
0.261
MAR-TRE-e86a56b5-99
0.260
PRA-UNK-c22cca29-1
0.260
TRY-UNI-9f475305-10
0.259
CHA-KIN-bfe9b535-4
0.257
CHA-KIN-bfe9b535-7
0.257
VOL-CHA-d666e5ae-4
0.257
TRY-UNI-9f475305-11
0.257
SHA-THE-408e7524-10
0.256
CHA-KIN-bfe9b535-3
0.255
MAR-TRE-fffca54f-96
0.255
MAR-TRE-e86a56b5-63
0.255
MAR-TRE-e86a56b5-67
0.255
JOH-MSK-8ad0fd05-1
0.254
CHA-KIN-bfe9b535-2
0.254
CHA-KIN-bfe9b535-9
0.254
NIC-BIO-a68395b7-1
0.250
ARI-TAT-5792557e-29
0.250
MAR-TRE-e86a56b5-73
0.245
VOL-CHA-d666e5ae-1
0.243
CHA-KIN-7308df58-2
0.242
BAR-COM-4e090d3a-7
0.242
VAL-ASS-c8151e3f-1
0.240
MAR-TRE-e86a56b5-97
0.239
SAL-INS-68b48d12-10
0.239
JUS-UNI-57125a42-1
0.238
MAK-UNK-27459e11-12
0.238
MAR-TRE-e86a56b5-46
0.236
MAR-TRE-85681e92-70
0.236
MAR-TRE-e86a56b5-81
0.236
CHA-KIN-7308df58-1
0.234
MAR-TRE-e86a56b5-19
0.232
CHA-KIN-87c379ac-1
0.231
MAR-TRE-e86a56b5-36
0.230