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IBS-ZINC02227535

 MMsINC code: MMs01809074
Type: Tautomer
Formula: C16H34N2+2
SMILES:   [NH+]1(CCCCCC1)CCCC[NH+]1CCCCCC1
InChI:   InChI=1/C16H32N2/c1-2-6-12-17(11-5-1)15-9-10-16-18-13-7-3-4-8-14-18/h1-16H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.462 g/mol  logS: -1.65292  SlogP: 0.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712321  Sterimol/B1: 3.13915  Sterimol/B2: 3.52168  Sterimol/B3: 4.18796
  Sterimol/B4: 4.80779  Sterimol/L: 16.9929 
 
 Surface and Volume Properties
  Accessible surface: 549.881  Positive charged surface: 489.516  Negative charged surface: 60.3644  Volume: 304.375
  Hydrophobic surface: 502.79  Hydrophilic surface: 47.091
 
 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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Parent related molecule:


MMs01809073
IBS-ZINC02227535