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PUBCHEM-ZINC03875495

 MMsINC code: MMs03083041
Type: Neutral
Formula: C17H38N2O2+2
SMILES:   O(C(=O)CC[N+](CC)(CC)CC)CC[N+](CC)(CC)CC
InChI:   InChI=1/C17H38N2O2/c1-7-18(8-2,9-3)14-13-17(20)21-16-15-19(10-4,11-5)12-6/h7-16H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.503 g/mol  logS: -1.37891  SlogP: 2.6727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10723  Sterimol/B1: 2.33538  Sterimol/B2: 4.18871  Sterimol/B3: 4.20558
  Sterimol/B4: 7.18202  Sterimol/L: 16.5666 
 
 Surface and Volume Properties
  Accessible surface: 580.393  Positive charged surface: 442.271  Negative charged surface: 138.122  Volume: 338.75
  Hydrophobic surface: 394.013  Hydrophilic surface: 186.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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
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Ions/Tautomers related molecules: no related molecules available.