Molecular Properties | |
SMILES: | CNC(=O)[C@@H](C(C)C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1 |
MW: | 450.18 |
Fraction sp3: | 0.32 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 74.33 |
cLogP: | 4.2 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-4223bc15-23
DAR-DIA-d8bd013f-8
1.000
DAR-DIA-d8bd013f-6
0.859
DAR-DIA-d8bd013f-5
0.859
DAR-DIA-d8bd013f-1
0.787
DAR-DIA-d8bd013f-3
0.787
MAT-POS-5cd9ea36-14
0.787
DAR-DIA-d8bd013f-2
0.753
EDJ-MED-c82a5324-1
0.753
DAR-DIA-d8bd013f-4
0.753
BEN-DND-fa51d92c-21
0.726
DAR-DIA-d8bd013f-10
0.712
DAR-DIA-d8bd013f-9
0.712
DAR-DIA-d8bd013f-11
0.673
DAR-DIA-d8bd013f-12
0.673
DAR-DIA-d8bd013f-13
0.670
DAR-DIA-d8bd013f-14
0.670
MAT-POS-dd3ad2b5-2
0.667
PET-UNK-9b23ef84-2
0.667
MAT-POS-dd3ad2b5-5
0.663
BEN-DND-f2e727cd-6
0.663
MAT-POS-dd3ad2b5-1
0.663
CLI-TLC-3a13eaf2-1
0.660
MAT-POS-4223bc15-23
0.657
MAT-POS-8293a91a-4
0.657
MAT-POS-8293a91a-5
0.657
EDJ-MED-12c4873b-3
0.657
MAT-POS-4223bc15-18
0.653
MAT-POS-4223bc15-19
0.649
MAT-POS-24589f88-3
0.649
MAT-POS-dd3ad2b5-4
0.649
RAL-THA-6e4c80cf-1
0.649
MAT-POS-24589f88-2
0.649
MAT-POS-4223bc15-1
0.646
MAT-POS-4223bc15-25
0.636
MAT-POS-dd3ad2b5-3
0.633
MAT-POS-4223bc15-29
0.631
MAT-POS-5cd9ea36-4
0.631
EDJ-MED-12c4873b-1
0.631
MAT-POS-4223bc15-3
0.630
MAT-POS-4223bc15-6
0.630
MAT-POS-5cd9ea36-19
0.625
JOH-UNI-ededfdb6-1
0.625
EDJ-MED-76744c27-5
0.625
MAT-POS-4223bc15-2
0.624
RAL-THA-ee48ba5f-5
0.624
MAT-POS-4223bc15-27
0.624
MIC-UNK-482af05e-2
0.624
PET-UNK-d61f3ea6-2
0.624
MAT-POS-4223bc15-28
0.621
EDJ-MED-c40d95bc-2
0.620
PET-UNK-162c14b2-1
0.620
MAT-POS-4223bc15-21
0.620
MAT-POS-61f37a1a-12
0.620
BRU-THA-98e973b9-1
0.618
BRU-THA-d60fe444-1
0.618
BEN-DND-fa51d92c-22
0.618
EDJ-MED-fa7708b3-1
0.615
RAL-THA-ee48ba5f-1
0.615
EDJ-MED-76744c27-3
0.615
MAT-UNK-35705829-1
0.615
MAT-POS-4223bc15-17
0.614
EDJ-MED-e9a22d5d-1
0.614
CLI-TLC-36f34aa2-1
0.613
MAT-POS-4223bc15-24
0.612
MAT-POS-4223bc15-22
0.612
MIC-UNK-482af05e-1
0.612
MAT-POS-4223bc15-20
0.612
RAL-THA-6e4c80cf-2
0.612
EDJ-MED-7f6e5b75-1
0.610
MAT-UNK-f490e871-1
0.610
MAT-UNK-04ae9652-1
0.610
JOH-UNI-6b98e24c-2
0.610
MAT-POS-4223bc15-26
0.608
MAT-POS-5cd9ea36-2
0.606
MAT-POS-5cd9ea36-17
0.606
RAL-THA-ee48ba5f-4
0.602
MAT-POS-4223bc15-13
0.602
MAT-POS-4223bc15-35
0.602
MAT-POS-4223bc15-41
0.600
EDJ-MED-1981ceba-5
0.598
BEN-DND-32596b04-2
0.598
PET-UNK-de87a406-1
0.598
EDJ-MED-1981ceba-3
0.598
BEN-DND-32596b04-7
0.596
EDJ-MED-1981ceba-2
0.596
PET-UNK-af70882d-3
0.594
MAT-POS-5cd9ea36-20
0.594
RAL-THA-ee48ba5f-2
0.594
PET-UNK-af70882d-4
0.594
MAT-POS-5cd9ea36-3
0.594
MAT-POS-4223bc15-14
0.593
EDJ-MED-4fff0a85-2
0.593
MAT-POS-4223bc15-30
0.593
DAR-DIA-4987d2cd-2
0.590
MAT-POS-4223bc15-5
0.590
MAT-POS-4223bc15-15
0.590
MAT-POS-4223bc15-7
0.590
MAT-POS-4223bc15-33
0.590
RAL-THA-952697e1-2
0.589
MAT-POS-4223bc15-34
0.589