Molecular Properties | |
SMILES: | N=C(N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO |
MW: | 653.741 |
Fraction sp3: | 0.39 |
HBA: | 9 |
HBD: | 10 |
Rotatable Bonds: | 20 |
TPSA: | 270.72 |
cLogP: | -3.05962999999999 |
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-1cbf6cd9-2
0.897
ABH-HOE-1cbf6cd9-3
0.807
ABH-HOE-1cbf6cd9-4
0.719
SAL-INS-a5f8a8b9-1
0.609
SAL-INS-68b48d12-1
0.591
SAL-INS-a5f8a8b9-2
0.525
SAL-INS-68b48d12-3
0.516
SAL-INS-68b48d12-11
0.495
SAL-INS-68b48d12-2
0.485
AAR-POS-fca48359-12
0.479
FAR-UNI-9a76d7b5-1
0.479
SHA-THE-408e7524-9
0.414
SAL-INS-68b48d12-5
0.410
SAL-INS-68b48d12-4
0.410
SAL-INS-68b48d12-12
0.402
SAL-INS-68b48d12-7
0.397
FAR-UNI-124f5ee8-1
0.346
FAR-UNI-a04c1544-1
0.343
SAL-INS-68b48d12-6
0.331
JUA-UNI-b93289a4-6
0.330
SAL-INS-68b48d12-9
0.325
SAL-INS-68b48d12-8
0.323
JUA-UNI-a9dfaed1-6
0.316
MAK-UNK-f983951f-22
0.300
ARI-TAT-5792557e-28
0.294
BAR-COM-4e090d3a-19
0.290
MAT-POS-bfefc3ea-2
0.288
MAR-SOS-c7881798-1
0.286
MAR-SOS-82e3a7c7-11
0.286
PRA-UNK-95a569ae-1
0.278
SHA-THE-408e7524-10
0.276
PRA-UNK-c22cca29-1
0.271
SHA-THE-408e7524-8
0.268
MAK-UNK-c44f4be0-10
0.265
JOH-MSK-8ad0fd05-1
0.263
MAK-UNK-27459e11-12
0.261
ARI-TAT-5792557e-29
0.259
MAR-TRE-e86a56b5-62
0.258
MAR-TRE-e86a56b5-56
0.258
SAL-INS-68b48d12-10
0.256
BAR-COM-4e090d3a-7
0.250
VAL-ASS-c8151e3f-1
0.248
MAK-UNK-c44f4be0-9
0.246
JUS-UNI-57125a42-1
0.246
MAR-SOS-c7881798-4
0.246
MAR-SOS-82e3a7c7-12
0.246
MAR-TRE-e86a56b5-55
0.243
JAN-GHE-f375bf5b-1
0.242
PAU-UNI-6d15a9f5-4
0.242
MAR-SOS-c7881798-7
0.241
MAR-SOS-82e3a7c7-4
0.241
MAR-TRE-87acfbcc-53
0.238
MAK-UNK-c44f4be0-8
0.238
ALP-POS-8df010a9-1
0.236
MAT-POS-bfefc3ea-3
0.233
MAR-SOS-c7881798-11
0.232
MAR-SOS-82e3a7c7-10
0.232
MAR-TRE-4f39ef4a-68
0.231
PAU-UNI-6d15a9f5-6
0.229
ALE-UNK-fca05062-6
0.229
OLE-CAR-5b17bec5-10
0.229
MAK-UNK-27459e11-5
0.227
SHA-THE-408e7524-16
0.226
MAK-UNK-a7992eb3-18
0.226
SIM-TAK-0ea87db9-1
0.225
SHA-THE-408e7524-17
0.225
MAK-UNK-c44f4be0-7
0.223
MAK-UNK-c44f4be0-4
0.222
MAR-SOS-c7881798-12
0.222
MAR-SOS-82e3a7c7-3
0.222
MAK-UNK-c44f4be0-11
0.221
NIC-BIO-3276ca7f-7
0.221
BAR-COM-4e090d3a-36
0.221
MAK-UNK-c44f4be0-14
0.218
NIC-BIO-a68395b7-4
0.218
MAR-TRE-e86a56b5-69
0.218
NEL-UNI-1464a899-4
0.216
SER-UNI-400afb01-4
0.216
MAR-SOS-c7881798-10
0.216
MAR-SOS-82e3a7c7-5
0.216
YIA-UNI-71f25a82-2
0.215
MAK-UNK-c44f4be0-3
0.214
MAK-UNK-a7992eb3-26
0.214
SHA-THE-408e7524-23
0.213
NIC-BIO-b40446ce-2
0.213
WIL-UNI-1faa9b10-51
0.213
JAN-GHE-86445305-2
0.213
CHA-KIN-bfe9b535-8
0.213
MAK-UNK-9955b1f3-12
0.212
PAU-UNI-6d15a9f5-5
0.211
JOH-MSK-46727e7b-1
0.211
MIC-UNK-2744a8e2-14
0.211
MAK-UNK-c44f4be0-2
0.211
PRA-UNK-35958606-1
0.210
ALP-POS-8ed8d9ec-11
0.208
MAK-UNK-a7992eb3-30
0.208
OLE-CAR-5b17bec5-8
0.207
CUN-WAB-25b584ee-1
0.207
BAR-COM-4e090d3a-56
0.207
NIM-UNI-ed9fc491-3
0.207