logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05644985

 MMsINC code: MMs03333524
Type: Ionized
Formula: C20H25N4O+
SMILES:   O(CC)c1ccc(Nc2nc(nc3c2cccc3)CC[NH+](C)C)cc1
InChI:   InChI=1/C20H24N4O/c1-4-25-16-11-9-15(10-12-16)21-20-17-7-5-6-8-18(17)22-19(23-20)13-14-24(2)3/h5-12H,4,13-14H2,1-3H3,(H,21,22,23)/p+1

Download   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)=58.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -4.18394  SlogP: 2.45907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653405  Sterimol/B1: 2.82752  Sterimol/B2: 4.355  Sterimol/B3: 5.17463
  Sterimol/B4: 9.1704  Sterimol/L: 16.5346 
 
 Surface and Volume Properties
  Accessible surface: 665.206  Positive charged surface: 485.206  Negative charged surface: 174.319  Volume: 352.625
  Hydrophobic surface: 539.883  Hydrophilic surface: 125.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03333523
PUBCHEM-ZINC05644985