Molecular Properties | |
SMILES: | CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1 |
MW: | 333.436 |
Fraction sp3: | 0.59 |
HBA: | 4 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 95.15 |
cLogP: | 2.28 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
het-C-het not in ring
acyclic N-C-N
Long aliphatic chain
geminal_amines
CES-WAB-18e74d70-1
0.506
PET-SGC-c429dc17-1
0.506
MAK-UNK-f2409524-15
0.477
MAK-UNK-f2409524-16
0.463
MAK-UNK-f2409524-33
0.452
MAK-UNK-f2409524-31
0.441
TRY-UNI-714a760b-11
0.436
ALE-HEI-f28a35b5-7
0.436
MAK-UNK-f2409524-32
0.433
MAK-UNK-f2409524-19
0.427
DAR-DIA-03336633-1
0.421
HAN-NEW-5f56c3bc-3
0.421
MAK-UNK-f2409524-34
0.420
AAR-POS-d2a4d1df-12
0.418
DAR-DIA-03336633-7
0.402
MAK-UNK-f2409524-17
0.398
MAK-UNK-f2409524-20
0.398
DAR-DIA-03336633-5
0.396
DAR-DIA-03336633-2
0.396
MAK-UNK-f2409524-36
0.394
ALE-HEI-f28a35b5-8
0.392
DAR-DIA-03336633-3
0.392
MAK-UNK-f2409524-35
0.391
DAR-DIA-03336633-6
0.382
DAR-DIA-03336633-4
0.381
LON-WEI-af038623-1
0.376
MAK-UNK-f2409524-27
0.376
TRY-UNI-714a760b-16
0.369
MAK-UNK-f2409524-2
0.368
MAK-UNK-f2409524-21
0.367
MAK-UNK-f2409524-14
0.351
MAK-UNK-f2409524-28
0.350
MAK-UNK-f2409524-30
0.349
MAK-UNK-f2409524-26
0.344
MAK-UNK-f2409524-1
0.344
TRY-UNI-714a760b-7
0.341
MAK-UNK-f2409524-3
0.337
MAT-POS-590ac91e-7
0.333
CHA-KIN-ceadbd93-3
0.333
AAR-UNI-c25c2f1e-3
0.333
MAK-UNK-902cc841-18
0.323
MAK-UNK-f2409524-22
0.322
MAK-UNK-902cc841-16
0.319
NAU-LAT-3f5f3993-2
0.318
PET-SGC-a9e9d4f4-1
0.318
MED-UNK-e6e8ef8a-1
0.318
BEN-DND-6de5dfa0-14
0.315
MAK-UNK-f2409524-37
0.314
TRY-UNI-714a760b-10
0.314
ALE-HEI-f28a35b5-6
0.314
EDG-MED-0da5ad92-4
0.314
MAK-UNK-f2409524-4
0.313
DOU-UNK-b5326f8f-3
0.312
MAK-UNK-f2409524-23
0.308
BEN-DND-6de5dfa0-10
0.307
CHA-KIN-ceadbd93-2
0.307
NAM-UNK-f7c77a48-2
0.298
MAK-UNK-f2409524-6
0.298
AAR-POS-d2a4d1df-3
0.297
MAK-UNK-6435e6c2-8
0.297
LON-WEI-5e7d1b3e-27
0.296
LON-WEI-4d77710c-27
0.296
MAK-UNK-f2409524-25
0.294
MAR-TRE-74c6519b-57
0.293
MAK-UNK-129dcd6f-8
0.292
MAT-POS-bb423b95-5
0.290
MAK-UNK-f203cb68-10
0.288
DAR-DIA-03336633-13
0.288
MAK-UNK-f2409524-24
0.288
MAT-POS-590ac91e-5
0.287
MAK-UNK-f2409524-29
0.286
CHA-KIN-ceadbd93-6
0.283
JOH-IMS-d6628593-4
0.283
MAK-UNK-f2409524-7
0.282
MAK-UNK-129dcd6f-6
0.281
PET-SGC-f913cec9-1
0.280
MAT-POS-590ac91e-25
0.280
SAD-SAT-7d5528d9-35
0.279
MAT-POS-590ac91e-19
0.276
MAT-POS-590ac91e-6
0.276
AAR-UNI-c25c2f1e-96
0.276
DAR-DIA-03336633-12
0.275
TRY-UNI-714a760b-13
0.275
EDJ-MED-3c65e9ce-4
0.275
MAT-POS-53907a1c-2
0.274
ZAC-WAB-b0242612-1
0.274
SIM-DEM-2843056b-6
0.274
JOH-IMS-d6628593-2
0.273
NIM-UNI-363644a0-2
0.272
CAL-WAB-b78df3bb-1
0.271
MAR-TRE-3e4e6814-82
0.271
MAT-POS-590ac91e-13
0.271
MAT-POS-590ac91e-11
0.271
ALE-HEI-f28a35b5-13
0.271
MAK-UNK-129dcd6f-1
0.270
MAT-POS-590ac91e-22
0.270
CHA-KIN-f512e507-1
0.269
SIM-DEM-2843056b-4
0.269
MAR-TRE-f6f5f473-76
0.269
MAT-POS-590ac91e-24
0.267