Molecular Properties | |
SMILES: | COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1 |
MW: | 400.19 |
Fraction sp3: | 0.48 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 51.22 |
cLogP: | 6.13 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-1
ALP-POS-3fc1724e-5
0.783
JAN-GHE-f4ca5a00-15
0.564
MAT-POS-136e7878-2
0.545
ALP-POS-3fc1724e-6
0.538
TRY-UNI-2eddb1ff-8
0.500
JAN-GHE-83b26c96-8
0.484
MAT-POS-53907a1c-2
0.467
MAR-UCB-ad2ff052-3
0.459
DAR-DIA-1d7f034a-1
0.459
EDG-MED-0da5ad92-5
0.446
MAT-POS-136e7878-1
0.437
MAT-POS-6c3d76b3-1
0.430
MAT-POS-0d6fb2dd-1
0.430
MIC-UNK-c66144cb-3
0.422
ALP-POS-3b848b35-4
0.422
MAT-POS-c9973a83-1
0.421
TRY-UNI-714a760b-10
0.416
EDG-MED-0da5ad92-4
0.416
ALE-HEI-f28a35b5-6
0.416
BAR-COM-0f94fc3d-19
0.411
MAK-UNK-f203cb68-3
0.410
MAK-UNK-f203cb68-16
0.408
ADA-UCB-6c2cb422-9
0.407
TRY-UNI-714a760b-16
0.407
TRY-UNI-714a760b-11
0.404
ALE-HEI-f28a35b5-7
0.404
DAN-RED-da448e80-13
0.400
BEN-DND-93268d01-3
0.396
BEN-DND-93268d01-2
0.394
TRY-UNI-2eddb1ff-5
0.389
JAN-GHE-83b26c96-4
0.389
JAN-GHE-83b26c96-5
0.389
TRY-UNI-2eddb1ff-4
0.389
TRY-UNI-714a760b-18
0.389
MAT-POS-590ac91e-5
0.389
MAT-POS-1e5f28a7-1
0.388
MAK-UNK-f203cb68-1
0.387
TRY-UNI-2eddb1ff-3
0.383
DAN-RED-da448e80-9
0.380
MAK-UNK-f203cb68-19
0.375
SAM-UNK-2684b532-10
0.375
MIC-UNK-ea979c74-4
0.374
MAT-POS-590ac91e-1
0.372
MAT-POS-590ac91e-2
0.372
ERI-UCB-5b47150d-1
0.372
VLA-UCB-05e51b3f-2
0.371
NAU-LAT-a5c7d7cb-3
0.371
JAN-GHE-83b26c96-9
0.371
MAR-UCB-ad2ff052-2
0.369
MAT-POS-590ac91e-14
0.368
MAK-UNK-f203cb68-7
0.364
RAL-THA-901e9a10-5
0.364
JAN-GHE-83b26c96-10
0.364
WIL-MOD-03b86a88-3
0.363
DAR-DIA-0cde14eb-71
0.363
WIL-MOD-03b86a88-1
0.361
TRY-UNI-2eddb1ff-7
0.361
BAR-COM-0f94fc3d-58
0.356
MAT-POS-590ac91e-16
0.356
MAT-POS-5d20d11c-1
0.356
MAR-UCB-ad2ff052-1
0.355
DAR-DIA-23e5a6a0-22
0.354
SAM-UNK-2684b532-1
0.353
CHO-MSK-6e55470f-2
0.352
CHO-MSK-6e55470f-7
0.352
ALP-POS-3fc1724e-8
0.351
DAN-RED-da448e80-1
0.347
DRE-WAB-eb790b7a-1
0.347
PED-UNI-5b7f1100-1
0.347
PED-UNI-8d53fd73-1
0.347
MAT-POS-590ac91e-13
0.344
MAT-POS-590ac91e-7
0.344
WIL-MOD-03b86a88-2
0.343
WIL-MOD-03b86a88-4
0.343
MAK-UNK-f203cb68-22
0.342
CHO-MSK-6e55470f-8
0.342
CHO-MSK-6e55470f-9
0.342
DAN-RED-da448e80-5
0.340
DAR-DIA-23e5a6a0-24
0.339
MAT-POS-590ac91e-10
0.337
EDG-MED-0da5ad92-10
0.337
JAN-GHE-83b26c96-22
0.337
EDG-MED-0da5ad92-9
0.337
MAK-UNK-f203cb68-18
0.337
MAK-UNK-f203cb68-15
0.337
ADA-UCB-6c2cb422-2
0.337
DAR-DIA-0cde14eb-26
0.336
DAR-DIA-23e5a6a0-26
0.336
CHO-MSK-6e55470f-18
0.336
MAT-POS-590ac91e-19
0.333
TRY-UNI-9f475305-3
0.333
SAM-UNK-2684b532-3
0.333
RAL-THA-6b94ceba-8
0.333
MAK-UNK-f203cb68-4
0.333
CHO-MSK-6e55470f-1
0.333
MAT-POS-500ca5bf-1
0.333
DAR-DIA-23e5a6a0-30
0.333
EDJ-MED-e58735b6-1
0.333
NAU-LAT-0543f7f2-5
0.333
DAR-DIA-0cde14eb-11
0.333