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ALA4763715 Name:
Saikosaponin B2
Mol. Formula:
C42H68O14
M.W.:
796.99
Type:
Unknown
AlogP:
1.00
Polar Surface Area:
239.22
HBA:
14
HBD:
10
#RO5 Violations:
3
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA5283406 Name:
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2
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Mol. Formula:
C196H317N43O64S
M.W.:
4332.00
Type:
---
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA5270175 Name:
N-[1-benzyl-2-[4-(4-bromophenyl)-4-hydroxy-1-piper
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Mol. Formula:
C27H27BrN2O3
M.W.:
507.43
Type:
---
AlogP:
4.30
Polar Surface Area:
69.64
HBA:
3
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.52
DETAILS
CLOSE
ALA4295185 Name:
Ethyl 7-benzyl-5-phenyl-1-(3,4,5-trimethoxybenzyl)
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Mol. Formula:
C31H34N4O5
M.W.:
542.64
Type:
Small molecule
AlogP:
4.42
Polar Surface Area:
87.94
HBA:
9
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.27
DETAILS
CLOSE
ALA4294877 Name:
1-(3-fluorobenzyl)-5-(4-(trifluoromethyl)phenyl)-4
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Mol. Formula:
C19H16F4N4
M.W.:
376.36
Type:
Small molecule
AlogP:
4.05
Polar Surface Area:
33.95
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.65
DETAILS
CLOSE
ALA4293785 Name:
1-hexyl-5-phenyl-4,5,6,7-tetrahydro-1H-[1,2,3]tria
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Mol. Formula:
C17H24N4
M.W.:
284.41
Type:
Small molecule
AlogP:
3.42
Polar Surface Area:
33.95
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.76
DETAILS
CLOSE
ALA4293372 Name:
1-(cyclopropylmethyl)-5-phenyl-4,5,6,7-tetrahydro-
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Mol. Formula:
C15H18N4
M.W.:
254.34
Type:
Small molecule
AlogP:
2.25
Polar Surface Area:
33.95
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.84
DETAILS
CLOSE
ALA4292518 Name:
Ethyl 7-benzyl-1-(furan-2-ylmethyl)-5-phenyl-4,5,6
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Mol. Formula:
C26H26N4O3
M.W.:
442.52
Type:
Small molecule
AlogP:
3.98
Polar Surface Area:
73.39
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA4292092 Name:
Ethyl 7-benzyl-1-(2-methoxyphenethyl)-5-phenyl-4,5
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Mol. Formula:
C30H32N4O3
M.W.:
496.61
Type:
Small molecule
AlogP:
4.59
Polar Surface Area:
69.48
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.32
DETAILS
CLOSE
ALA4291747 Name:
Ethyl 7-benzyl-1-(4-fluorobenzyl)-5-phenyl-4,5,6,7
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Mol. Formula:
C28H27FN4O2
M.W.:
470.55
Type:
Small molecule
AlogP:
4.53
Polar Surface Area:
60.25
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA4290180 Name:
Ethyl 7-benzyl-1-octyl-5-phenyl-4,5,6,7-tetrahydro
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Mol. Formula:
C29H38N4O2
M.W.:
474.65
Type:
Small molecule
AlogP:
5.70
Polar Surface Area:
60.25
HBA:
6
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.25
DETAILS
CLOSE
ALA4289994 Name:
1-(4-methoxyphenethyl)-5-phenyl-4,5,6,7-tetrahydro
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Mol. Formula:
C20H22N4O
M.W.:
334.42
Type:
Small molecule
AlogP:
3.09
Polar Surface Area:
43.18
HBA:
5
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.72
DETAILS
CLOSE
ALA4288674 Name:
Ethyl 1-(2-(1H-indol-2-yl)ethyl)-7-benzyl-5-phenyl
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Mol. Formula:
C31H31N5O2
M.W.:
505.62
Type:
Small molecule
AlogP:
5.07
Polar Surface Area:
76.04
HBA:
6
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.30
DETAILS
CLOSE
ALA4287918 Name:
Ethyl 1,7-dibenzyl-5-phenyl-4,5,6,7-tetrahydro-1H-
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Mol. Formula:
C28H28N4O2
M.W.:
452.56
Type:
Small molecule
AlogP:
4.39
Polar Surface Area:
60.25
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.39
DETAILS
CLOSE
ALA4287600 Name:
5-(4-fluorophenyl)-1-hexyl-4,5,6,7-tetrahydro-1H-[
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Mol. Formula:
C17H23FN4
M.W.:
302.40
Type:
Small molecule
AlogP:
3.56
Polar Surface Area:
33.95
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.77
DETAILS
CLOSE
ALA4286970 Name:
1-(4-fluorobenzyl)-5-(4-(trifluoromethyl)phenyl)-4
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Mol. Formula:
C19H16F4N4
M.W.:
376.36
Type:
Small molecule
AlogP:
4.05
Polar Surface Area:
33.95
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.65
DETAILS
CLOSE
ALA4286568 Name:
1-(2-methoxyphenethyl)-5-(4-(trifluoromethyl)pheny
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Mol. Formula:
C21H21F3N4O
M.W.:
402.42
Type:
Small molecule
AlogP:
4.11
Polar Surface Area:
43.18
HBA:
5
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA4286429 Name:
Ethyl 7-benzyl-1-(4-chlorobenzyl)-5-phenyl-4,5,6,7
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Mol. Formula:
C28H27ClN4O2
M.W.:
487.00
Type:
Small molecule
AlogP:
5.04
Polar Surface Area:
60.25
HBA:
6
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA4285539 Name:
1-(2-methoxyphenethyl)-5-phenyl-4,5,6,7-tetrahydro
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Mol. Formula:
C20H22N4O
M.W.:
334.42
Type:
Small molecule
AlogP:
3.09
Polar Surface Area:
43.18
HBA:
5
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.72
DETAILS
CLOSE
ALA4285333 Name:
Ethyl 7-benzyl-1-(2-chlorobenzyl)-5-phenyl-4,5,6,7
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Mol. Formula:
C28H27ClN4O2
M.W.:
487.00
Type:
Small molecule
AlogP:
5.04
Polar Surface Area:
60.25
HBA:
6
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
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