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NCID-ZINC05600469

 MMsINC code: MMs02479014
Type: Tautomer
Formula: C9H20N2+2
SMILES:   [NH3+]C1C2C(CC1)CCCC2[NH3+]
InChI:   InChI=1/C9H18N2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h6-9H,1-5,10-11H2/p+2/t6-,7+,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.69712  SlogP: -0.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271843  Sterimol/B1: 3.14624  Sterimol/B2: 3.36761  Sterimol/B3: 3.47292
  Sterimol/B4: 4.40049  Sterimol/L: 9.60371 
 
 Surface and Volume Properties
  Accessible surface: 359.043  Positive charged surface: 323.858  Negative charged surface: 35.1851  Volume: 177
  Hydrophobic surface: 241.958  Hydrophilic surface: 117.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs02479013
NCID-ZINC05600469