Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC06176811
MMsINC code: MMs03582461
Type:
Neutral
Formula:
C
2
4
H
2
7
N
7
O
3
SMILES:
O1CCCC1Cn1nnnc1CN(Cc1cc2c(nc1O)cc(OC)cc2)Cc1cccnc1
InChI:
InChI=1/C24H27N7O3/c1-33-20-7-6-18-10-19(24(32)26-22(18)11-20)14-30(13-17-4-2-8-25-12-17)16-23-27-28-29-31(23)15-21-5-3-9-34-21/h2,4,6-8,10-12,21H,3,5,9,13-16H2,1H3,(H,26,32)/t21-/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
Drug Similarity
|
Similarity to PDB ligands
This browser does not support Java Applets.
Get the latest Java Plug-in here
.
download 2D Mol File
download 3D Mol File
Potential Energy
Epot(MMFF94)=106.414 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 461.526 g/mol
logS: -2.49365
SlogP: 3.7775
Reactive groups: 0
Topological Properties
Globularity: 0.192139
Sterimol/B1: 3.9363
Sterimol/B2: 3.97727
Sterimol/B3: 5.48363
Sterimol/B4: 7.1705
Sterimol/L: 17.1131
Surface and Volume Properties
Accessible surface: 659.987
Positive charged surface: 442.406
Negative charged surface: 181.486
Volume: 431.5
Hydrophobic surface: 545.889
Hydrophilic surface: 114.098
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs03582462
PUBCHEM-ZINC06176811