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NCID-ZINC01655633

MMsINC code: MMs02294217

Type: Neutral
Formula: C12H26N2+2
SMILES:   [NH+](CC#CC[NH+](CC)CC)(CC)CC
InChI:   InChI=1/C12H24N2/c1-5-13(6-2)11-9-10-12-14(7-3)8-4/h5-8,11-12H2,1-4H3/p+2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.57462  SlogP: -1.16079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633528  Sterimol/B1: 2.45893  Sterimol/B2: 2.88119  Sterimol/B3: 3.60197
  Sterimol/B4: 6.6343  Sterimol/L: 15.1674 
 
 Surface and Volume Properties
  Accessible surface: 497.554  Positive charged surface: 402.326  Negative charged surface: 95.2271  Volume: 247.875
  Hydrophobic surface: 343.645  Hydrophilic surface: 153.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02294218
NCID-ZINC01655633