Molecular Properties | |
SMILES: | CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1 |
MW: | 400.09 |
Fraction sp3: | 0.2 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 3 |
TPSA: | 66.05 |
cLogP: | 5.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALF-EVA-b701bd13-2
0.841
BEN-DND-f06bfa8e-6
0.759
BEN-DND-f06bfa8e-1
0.733
ALF-EVA-82cf4849-7
0.716
ALP-UNI-8d415491-3
0.702
MAT-POS-f9802937-8
0.686
MAT-POS-78e1d523-6
0.686
MAT-POS-f9802937-9
0.686
ALP-UNI-3735e77e-4
0.686
MAT-POS-78e1d523-5
0.686
ALF-EVA-b701bd13-1
0.678
EDJ-MED-611d11e7-2
0.652
ALP-UNI-8d415491-5
0.652
EDJ-MED-611d11e7-11
0.648
ALP-UNI-8d415491-4
0.648
ALP-UNI-8d415491-6
0.644
EDJ-MED-611d11e7-5
0.644
MAT-POS-ec6d90b7-5
0.644
ALF-EVA-82cf4849-9
0.644
EDJ-MED-611d11e7-8
0.634
MAT-POS-96f51285-6
0.634
MAT-POS-ec6d90b7-6
0.634
ALF-EVA-82cf4849-10
0.617
ALF-EVA-82cf4849-1
0.598
ALF-EVA-b701bd13-5
0.564
ALP-POS-fe871b40-10
0.542
ALP-UNI-ba800595-2
0.542
EDJ-MED-ee742daa-2
0.538
ALP-UNI-8d415491-1
0.538
ALF-EVA-82cf4849-2
0.531
DAR-DIA-06c53477-3
0.505
DAR-DIA-06c53477-2
0.505
ALP-UNI-8d415491-2
0.505
DAR-DIA-06c53477-1
0.505
ALF-EVA-b701bd13-4
0.479
MIC-UNK-91acba05-5
0.475
ALP-POS-477dc5b7-2
0.475
EDJ-MED-92e193ae-1
0.475
EDJ-MED-92e193ae-2
0.475
ALF-EVA-b701bd13-6
0.465
MAT-POS-86c60949-2
0.457
BEN-DND-d1eb1f41-10
0.457
ALF-EVA-82cf4849-5
0.447
ALF-EVA-0b412456-6
0.444
VLA-UNK-56836b69-4
0.440
MAT-POS-500f4700-2
0.436
BEN-DND-02317c5c-5
0.436
ALF-EVA-b701bd13-3
0.431
TET-ENA-382364b7-1
0.430
BEN-DND-f06bfa8e-4
0.429
VLA-UNK-8e76d113-2
0.429
MAT-POS-7ddaf7de-2
0.425
ERI-UCB-8d4e5055-3
0.425
MAT-POS-1ecf5680-2
0.422
MAT-POS-1ecf5680-1
0.422
ALP-UNI-ba800595-1
0.422
EDG-MED-f9979214-1
0.418
PET-UNK-b1ef24dc-11
0.417
ALP-POS-fe871b40-16
0.417
VLA-UNK-56836b69-1
0.417
MIC-UNK-8758c41d-3
0.417
VLA-UNK-8e76d113-1
0.417
PET-UNK-03fd2068-2
0.415
BEN-DND-d1eb1f41-3
0.414
ALP-POS-fe871b40-6
0.413
ROB-UNI-611831f5-2
0.413
RYA-UNI-6d7114fd-1
0.412
ALP-POS-869ac754-1
0.412
RAL-THA-05e671eb-2
0.412
DAV-ILL-edda7d6f-1
0.408
EDJ-MED-93390d0c-2
0.404
ALP-POS-fe871b40-2
0.402
PET-UNK-b1ef24dc-12
0.400
PET-UNK-6314f867-1
0.398
BEN-DND-f06bfa8e-5
0.398
EDJ-MED-b7309adf-2
0.398
PET-UNK-7f7e354d-2
0.396
PET-UNK-f4e47ebd-6
0.396
PET-UNK-e274cad4-9
0.396
MAK-UNK-8be7dca9-9
0.396
PET-UNK-03fd2068-1
0.396
MIC-UNK-8758c41d-1
0.394
BEN-DND-4f474d93-1
0.394
BEN-DND-4f474d93-3
0.394
ALP-POS-ce760d3f-2
0.394
PET-UNK-e274cad4-4
0.393
PET-UNK-b1ef24dc-9
0.390
DAV-ILL-03f0d021-1
0.390
EDJ-MED-d165ed91-5
0.390
ALP-POS-82da25a3-1
0.389
JAG-UCB-571deb56-6
0.388
PET-UNK-b1ef24dc-10
0.387
JAG-UCB-571deb56-4
0.386
MAK-UNK-8be7dca9-5
0.385
BEN-DND-34fc7f90-1
0.385
BEN-DND-34fc7f90-7
0.385
JAG-UCB-571deb56-5
0.384
RAL-THA-05e671eb-9
0.383
EDG-MED-f9979214-2
0.382
BEN-DND-0ac71396-1
0.382