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NCID-ZINC01755738

 MMsINC code: MMs02364504
Type: Tautomer
Formula: C14H36N3+3
SMILES:   [NH+](CC[NH+](CC)CC)(CC[NH+](CC)CC)CC
InChI:   InChI=1/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.463 g/mol  logS: -0.84709  SlogP: -2.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122369  Sterimol/B1: 2.68792  Sterimol/B2: 3.51162  Sterimol/B3: 5.33736
  Sterimol/B4: 7.04884  Sterimol/L: 15.4726 
 
 Surface and Volume Properties
  Accessible surface: 573.769  Positive charged surface: 472.423  Negative charged surface: 101.346  Volume: 311.375
  Hydrophobic surface: 413.82  Hydrophilic surface: 159.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02364503
NCID-ZINC01755738