Molecular Properties | |
SMILES: | CNC(=O)[C@@H](C(C)O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1 |
MW: | 452.16 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 94.56 |
cLogP: | 2.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-4223bc15-23
DAR-DIA-d8bd013f-5
1.000
DAR-DIA-d8bd013f-7
0.859
DAR-DIA-d8bd013f-8
0.859
DAR-DIA-d8bd013f-1
0.779
DAR-DIA-d8bd013f-3
0.779
MAT-POS-5cd9ea36-14
0.779
DAR-DIA-d8bd013f-2
0.745
EDJ-MED-c82a5324-1
0.745
DAR-DIA-d8bd013f-4
0.745
BEN-DND-fa51d92c-22
0.729
DAR-DIA-d8bd013f-10
0.705
DAR-DIA-d8bd013f-9
0.705
DAR-DIA-d8bd013f-11
0.667
DAR-DIA-d8bd013f-12
0.667
MAT-POS-dd3ad2b5-2
0.660
PET-UNK-9b23ef84-2
0.660
MAT-POS-dd3ad2b5-5
0.657
BEN-DND-f2e727cd-6
0.656
MAT-POS-dd3ad2b5-1
0.656
CLI-TLC-3a13eaf2-1
0.653
MAT-POS-4223bc15-23
0.650
MAT-POS-8293a91a-4
0.650
MAT-POS-8293a91a-5
0.650
EDJ-MED-12c4873b-3
0.650
DAR-DIA-d8bd013f-13
0.649
DAR-DIA-d8bd013f-14
0.649
MAT-POS-4223bc15-18
0.646
PET-UNK-162c14b2-1
0.646
MAT-POS-61f37a1a-12
0.646
MAT-POS-24589f88-3
0.643
MAT-POS-dd3ad2b5-4
0.643
RAL-THA-6e4c80cf-1
0.643
MAT-POS-24589f88-2
0.643
MAT-POS-4223bc15-19
0.643
EDJ-MED-12c4873b-1
0.641
MAT-POS-4223bc15-1
0.640
MAT-POS-4223bc15-25
0.630
MAT-POS-dd3ad2b5-3
0.626
MAT-POS-4223bc15-29
0.625
MAT-POS-5cd9ea36-4
0.625
MAT-POS-4223bc15-6
0.624
EDJ-MED-e9a22d5d-1
0.624
MAT-POS-5cd9ea36-19
0.619
JOH-UNI-ededfdb6-1
0.619
EDJ-MED-76744c27-5
0.619
RAL-THA-ee48ba5f-5
0.618
MAT-POS-4223bc15-27
0.618
BEN-DND-fa51d92c-21
0.618
MIC-UNK-482af05e-2
0.618
PET-UNK-d61f3ea6-2
0.618
MAT-POS-4223bc15-2
0.618
MAT-POS-4223bc15-28
0.615
MAT-POS-4223bc15-15
0.615
MAT-POS-4223bc15-21
0.614
EDJ-MED-c40d95bc-2
0.614
BRU-THA-98e973b9-1
0.612
BRU-THA-d60fe444-1
0.612
EDJ-MED-fa7708b3-1
0.610
RAL-THA-ee48ba5f-1
0.610
EDJ-MED-76744c27-3
0.610
MAT-POS-4223bc15-3
0.608
MAT-POS-4223bc15-17
0.608
CLI-TLC-36f34aa2-1
0.607
MAT-POS-4223bc15-20
0.606
RAL-THA-6e4c80cf-2
0.606
MAT-POS-4223bc15-24
0.606
MAT-POS-4223bc15-22
0.606
MIC-UNK-482af05e-1
0.606
EDJ-MED-7f6e5b75-1
0.604
MAT-UNK-f490e871-1
0.604
MAT-UNK-04ae9652-1
0.604
MAT-POS-4223bc15-26
0.602
MAT-POS-4223bc15-14
0.602
MAT-POS-5cd9ea36-2
0.600
MAT-POS-5cd9ea36-17
0.600
MAT-POS-4223bc15-34
0.598
MAT-POS-5cd9ea36-15
0.598
PET-UNK-d61f3ea6-3
0.598
RAL-THA-ee48ba5f-4
0.596
MAT-POS-4223bc15-13
0.596
MAT-POS-4223bc15-35
0.596
MAT-POS-4223bc15-41
0.594
MAT-UNK-35705829-1
0.594
EDJ-MED-1981ceba-5
0.593
BEN-DND-32596b04-2
0.593
PET-UNK-de87a406-1
0.593
EDJ-MED-76744c27-7
0.591
EDJ-MED-76744c27-2
0.591
BEN-DND-32596b04-7
0.590
EDJ-MED-1981ceba-2
0.590
PET-UNK-af70882d-3
0.589
MAT-POS-5cd9ea36-20
0.589
RAL-THA-ee48ba5f-2
0.589
PET-UNK-af70882d-4
0.589
JOH-UNI-6b98e24c-2
0.589
MAT-POS-5cd9ea36-3
0.589
EDJ-MED-c82a5324-3
0.587
EDJ-MED-4fff0a85-2
0.587
MAT-POS-4223bc15-30
0.587
MAT-POS-4223bc15-7
0.585