Compounds

Type:
Unknown

AlogP:
2.12

Polar Surface Area:
75.27

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4574696

Name:
2-amino-9,10-dihydro-9,10-[3,4]epipyrroloanthracene-12,14-dione

Mol. Formula:
C18H14N2O2

M.W.:
290.32

8 activity values

4 unique targets

Type:
Unknown

AlogP:
1.75

Polar Surface Area:
72.19

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4573134

Name:
1-amino-9,10-dihydro-9,10-[3,4]epipyrroloanthracene-12,14-dione

Mol. Formula:
C18H14N2O2

M.W.:
290.32

9 activity values

Type:
Unknown

AlogP:
1.75

Polar Surface Area:
72.19

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4558734

Name:
N-(12,14-dioxo-9,10-dihydro-9,10-[3,4]epipyrroloanthracen-1-yl)acetamide

Mol. Formula:
C20H16N2O3

M.W.:
332.36

7 activity values

Type:
Unknown

AlogP:
2.12

Polar Surface Area:
75.27

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4549511

Name:
9-((benzylimino)methyl)-9,10-dihydro-9,10-[3,4]epipyrroloanthracene-12,14-dShow More⌵

Mol. Formula:
C26H20N2O2

M.W.:
392.46

10 activity values

Type:
Unknown

AlogP:
3.59

Polar Surface Area:
58.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4449273

Name:
N-heptyl-12,14-dioxo-9,10-[3,4]epipyrroloanthracene-9(10H)-carboxamide

Mol. Formula:
C26H28N2O3

M.W.:
416.52

15 activity values

7 unique targets

Type:
Unknown

AlogP:
3.41

Polar Surface Area:
75.27

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3277523

Name:
L(+)-3-hydroxy-N,N-dimethylmorphinanium iodide

Mol. Formula:
C18H26INO

M.W.:
399.32

3 activity values

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3277522

Name:
D(-)-3-hydroxy-N,N-dimethylmorphinanium iodide

Mol. Formula:
C18H26INO

M.W.:
399.32

7 activity values

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3275314

Name:
3-(2-(biphenyl-4-yl)-2-(hydroxyimino)ethyl)-5-(3-(hydroxycarbamoyl)-2-(hydrShow More⌵

Mol. Formula:
C25H31BrN4O4

M.W.:
531.45

1 activity values

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
110.96

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA3275313

Name:
5-(3-(hydroxycarbamoyl)-2-(hydroxymethyl)pentyl)-3-(2-(hydroxyimino)-2-(4-nShow More⌵

Mol. Formula:
C19H26BrN5O6

M.W.:
500.35

3 activity values

Type:
Small molecule

AlogP:
0.78

Polar Surface Area:
154.10

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3275312

Name:
3-(2-(4-bromophenyl)-2-(hydroxyimino)ethyl)-5-(3-(hydroxycarbamoyl)-2-(hydrShow More⌵

Mol. Formula:
C19H26Br2N4O4

M.W.:
534.25

1 activity values

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
110.96

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3275311

Name:
3-ethyl-5-(3-(hydroxycarbamoyl)-2-(hydroxymethyl)pentyl)-1-methyl-1H-imidazShow More⌵

Mol. Formula:
C13H24IN3O3

M.W.:
397.26

1 activity values

Type:
Small molecule

AlogP:
0.02

Polar Surface Area:
78.37

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3275310

Name:
5-(3-(hydroxycarbamoyl)-2-(hydroxymethyl)pentyl)-1-methyl-3-(4-methylbenzylShow More⌵

Mol. Formula:
C19H28BrN3O3

M.W.:
426.36

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
78.37

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3275309

Name:
3-(3,4-dichlorobenzyl)-5-(3-(hydroxycarbamoyl)-2-(hydroxymethyl)pentyl)-1-mShow More⌵

Mol. Formula:
C18H24Cl3N3O3

M.W.:
436.77

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
78.37

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3275308

Name:
3-(4-bromobenzyl)-5-(3-(hydroxycarbamoyl)-2-(hydroxymethyl)pentyl)-1-methylShow More⌵

Mol. Formula:
C18H25Br2N3O3

M.W.:
491.22

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
78.37

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3275307

Name:
5-(3-(hydroxycarbamoyl)-2-(hydroxymethyl)pentyl)-1-methyl-3-(2-(4-nitrophenShow More⌵

Mol. Formula:
C19H25BrN4O6

M.W.:
485.34

4 activity values

Type:
Small molecule

AlogP:
0.79

Polar Surface Area:
138.58

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3275306

Name:
3-(2-(4-bromophenyl)-2-oxoethyl)-5-(3-(hydroxycarbamoyl)-2-(hydroxymethyl)pShow More⌵

Mol. Formula:
C19H25Br2N3O4

M.W.:
519.23

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
95.44

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3275305

Name:
3-(2-(biphenyl-4-yl)-2-(hydroxyimino)ethyl)-5-((4-ethyl-5-oxotetrahydrofuraShow More⌵

Mol. Formula:
C25H28ClN3O3

M.W.:
453.97

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
67.70

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3275304

Name:
3-(2-(4-bromophenyl)-2-(hydroxyimino)ethyl)-5-((4-ethyl-5-oxotetrahydrofuraShow More⌵

Mol. Formula:
C19H23BrClN3O3

M.W.:
456.77