Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(I)CC2)c1 |
MW: | 489.13 |
Fraction sp3: | 0.48 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 45.23 |
cLogP: | 5.55 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
tertiary_halide_sulfate
iodine
Filter6_benzyl_halide
Filter9_metal
unacceptable atoms
Alkyl Halide
DAR-DIA-0cde14eb-25
0.787
DAR-DIA-0cde14eb-27
0.778
DAR-DIA-0cde14eb-26
0.768
DAR-DIA-0cde14eb-30
0.741
DAR-DIA-0cde14eb-23
0.625
DAR-DIA-0cde14eb-19
0.607
DAR-DIA-0cde14eb-13
0.558
DAR-DIA-0cde14eb-22
0.511
DAR-DIA-0cde14eb-20
0.505
DAR-DIA-0cde14eb-18
0.490
DAR-DIA-0cde14eb-21
0.490
DAR-DIA-0cde14eb-16
0.489
DAR-DIA-0cde14eb-73
0.483
DAR-DIA-0cde14eb-10
0.478
DAR-DIA-0cde14eb-71
0.478
DAR-DIA-0cde14eb-24
0.475
DAR-DIA-0cde14eb-17
0.474
DAR-DIA-0cde14eb-11
0.473
DAR-DIA-0cde14eb-12
0.473
DAR-DIA-0cde14eb-29
0.460
DAR-DIA-0cde14eb-15
0.457
DAR-DIA-0cde14eb-70
0.456
TRY-UNI-714a760b-17
0.451
AHN-SAT-202241f6-1
0.451
DAR-DIA-0cde14eb-72
0.451
TRY-UNI-714a760b-18
0.448
TRY-UNI-2eddb1ff-5
0.448
JAN-GHE-83b26c96-4
0.448
TRY-UNI-2eddb1ff-4
0.448
JAN-GHE-83b26c96-5
0.448
TRY-UNI-2eddb1ff-3
0.442
MAK-UNK-f203cb68-16
0.435
DAR-DIA-0cde14eb-75
0.432
TRY-UNI-2eddb1ff-8
0.424
MAK-UNK-f203cb68-7
0.414
TRY-UNI-714a760b-22
0.413
DAR-DIA-0cde14eb-8
0.413
MAK-UNK-f203cb68-8
0.408
MAK-UNK-f203cb68-17
0.404
ERI-UCB-5b47150d-1
0.400
MAT-POS-590ac91e-2
0.400
MAT-POS-590ac91e-1
0.400
BEN-DND-6de5dfa0-10
0.386
TRY-UNI-714a760b-16
0.386
MAT-POS-5d20d11c-1
0.381
MAT-POS-590ac91e-16
0.381
BEN-DND-93268d01-11
0.379
MAK-UNK-f203cb68-21
0.379
DAR-DIA-0cde14eb-4
0.375
MAT-POS-590ac91e-13
0.369
MAT-POS-590ac91e-5
0.368
MAK-UNK-f203cb68-6
0.366
JAN-GHE-83b26c96-10
0.358
MAK-UNK-f203cb68-14
0.357
MAK-UNK-f203cb68-15
0.357
MAK-UNK-f203cb68-19
0.356
BEN-DND-22e6b372-3
0.355
MAK-UNK-f203cb68-4
0.352
TRY-UNI-714a760b-11
0.352
ALE-HEI-f28a35b5-7
0.352
BEN-DND-93268d01-14
0.352
JAN-GHE-83b26c96-9
0.351
EDG-MED-0da5ad92-5
0.351
MAK-UNK-f203cb68-5
0.350
MAK-UNK-f203cb68-22
0.349
MAT-POS-590ac91e-22
0.348
ABI-SAT-4d06482b-1
0.348
BEN-DND-22e6b372-4
0.348
BAR-COM-0f94fc3d-19
0.347
DAR-DIA-0cde14eb-68
0.347
JAN-GHE-83b26c96-8
0.347
TRY-UNI-9f475305-4
0.346
BEN-DND-93268d01-3
0.344
BEN-DND-93268d01-2
0.344
MAK-UNK-f203cb68-20
0.343
MAT-POS-590ac91e-6
0.341
MAT-POS-590ac91e-21
0.341
WAR-XCH-e55cba98-9
0.340
MAT-POS-1e5f28a7-1
0.340
MAK-UNK-902cc841-17
0.340
VLA-UCB-05e51b3f-2
0.340
NAU-LAT-a5c7d7cb-3
0.340
DAR-DIA-0cde14eb-44
0.340
MAK-UNK-6435e6c2-8
0.338
AAR-POS-d2a4d1df-3
0.338
ERI-UCB-5b47150d-6
0.337
MAT-POS-590ac91e-9
0.337
NAU-LAT-3f5f3993-2
0.337
SAD-SAT-7d5528d9-26
0.337
DAR-DIA-0cde14eb-58
0.337
PET-SGC-01d224dd-1
0.336
TRY-UNI-9f475305-5
0.336
TRY-UNI-714a760b-10
0.333
ALE-HEI-f28a35b5-6
0.333
MAK-UNK-6ca90168-27
0.333
CHR-SOS-1f323c23-1
0.333
EDG-MED-0da5ad92-4
0.333
EDG-MED-0da5ad92-3
0.333
MAT-POS-590ac91e-14
0.333
MIH-UNI-6b9ca91a-2
0.333