Molecular Properties | |
SMILES: | CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1 |
MW: | 395.463 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 103.43 |
cLogP: | 2.0773 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Long aliphatic chain
SIM-SYN-a98e6a07-2
0.517
DAR-DIA-03336633-2
0.388
DAR-DIA-03336633-1
0.371
HAN-NEW-5f56c3bc-3
0.371
SIM-SYN-a98e6a07-3
0.355
DAR-DIA-fc970077-9
0.341
CES-WAB-18e74d70-1
0.340
PET-SGC-c429dc17-1
0.340
DAR-DIA-03336633-7
0.330
DAR-DIA-03336633-11
0.327
DAR-DIA-03336633-15
0.323
MAK-UNK-f2409524-35
0.320
AAR-UNI-c25c2f1e-45
0.320
WIL-UNI-5578df48-8
0.319
MAK-UNK-129dcd6f-6
0.309
SIM-SYN-a98e6a07-1
0.306
DAR-DIA-03336633-3
0.302
MIC-SGC-657978c3-1
0.300
DUN-NEW-f8ce3686-8
0.300
WIL-UNI-5578df48-6
0.297
ANT-DIA-b7f58f21-4
0.296
ANU-UNK-2781581f-2
0.295
TAM-UNI-c140e31a-2
0.294
LON-WEI-af038623-1
0.292
DAR-DIA-03336633-9
0.291
MIC-SGC-657978c3-2
0.290
DAR-DIA-03336633-5
0.288
DAR-DIA-03336633-8
0.288
MAK-UNK-f2409524-36
0.288
MAK-UNK-f2409524-15
0.287
DAR-DIA-03336633-10
0.286
NIM-UNI-6eebfcd4-1
0.286
MAD-FNM-828af174-1
0.285
CHA-MCP-85291e1d-1
0.284
DAR-DIA-03336633-4
0.283
MED-UNK-55e26634-1
0.283
DAR-DIA-03336633-6
0.282
SIM-DEM-2843056b-4
0.282
MAT-CRI-83f800fc-2
0.281
WIL-UNI-5578df48-5
0.280
MAK-UNK-129dcd6f-8
0.279
MED-UNK-cd1acb4a-1
0.279
MAR-TRE-c317dd82-56
0.278
MAT-CRI-83f800fc-1
0.277
MAK-UNK-f2409524-31
0.277
DRE-WAB-9b73098a-1
0.277
NAU-LAT-0543f7f2-3
0.276
NAU-LAT-30527ac5-5
0.276
PET-SGC-1c3a473d-1
0.276
WIL-UNI-5578df48-7
0.276
TAM-UNI-c140e31a-3
0.274
ASH-UNK-40b46b30-12
0.273
DAR-DIA-fc970077-14
0.273
WIL-UNI-5578df48-11
0.273
MED-UNK-40f14d64-1
0.273
TAM-UNI-c140e31a-22
0.273
BEN-DND-031a96cc-1
0.273
ASH-UNK-40b46b30-7
0.272
MAK-UNK-129dcd6f-1
0.271
BEN-DND-031a96cc-2
0.271
MAK-UNK-f2409524-27
0.269
GIA-UNK-3f36037a-7
0.267
MIC-SGC-657978c3-7
0.267
EMI-TUK-a58865cc-5
0.267
MAK-UNK-f2409524-30
0.267
JAG-SYN-9c2cd0bd-4
0.266
MAK-UNK-f2409524-21
0.265
MAK-UNK-b2c98f02-5
0.265
MAK-UNK-f2409524-24
0.265
SIM-DEM-2843056b-2
0.265
MIC-SGC-657978c3-8
0.265
MIC-SGC-657978c3-3
0.264
MAK-UNK-129dcd6f-7
0.264
MAR-TRE-04c86cea-76
0.264
ERI-UCB-ce40166b-23
0.264
MAK-UNK-f2409524-2
0.264
MAK-UNK-f2409524-33
0.263
MIC-UNK-2744a8e2-3
0.263
CHA-KIN-ceadbd93-3
0.263
NAU-LAT-30527ac5-4
0.262
AAR-POS-d2a4d1df-11
0.261
FRA-FAC-9ed5a63a-3
0.260
BEN-DND-031a96cc-5
0.260
WIL-UNI-5578df48-3
0.260
CHA-MCP-85291e1d-7
0.260
WIL-UNI-5578df48-4
0.257
MAK-UNK-d1e89583-8
0.257
EMI-TUK-a58865cc-4
0.257
MAR-TRE-7f7bb9f0-82
0.257
RUT-UNI-630c5802-7
0.256
ALE-HEI-f28a35b5-1
0.255
TRY-UNI-714a760b-4
0.255
WIL-UNI-5578df48-10
0.255
MAR-LAB-efb042c5-2
0.255
MAK-UNK-f2409524-32
0.254
ERI-WAB-56c49854-1
0.253
MAK-UNK-c8c8f7e2-26
0.253
JAG-SYN-9c2cd0bd-9
0.253
JAG-SYN-9c2cd0bd-14
0.253
SAN-PRS-3c4a6997-2
0.253