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PUBCHEM-ZINC06437186

 MMsINC code: MMs03727639
Type: Ionized
Formula: C12H22N2+2
SMILES:   [NH+](Cc1cc(ccc1)C[NH+](C)C)(C)C
InChI:   InChI=1/C12H20N2/c1-13(2)9-11-6-5-7-12(8-11)10-14(3)4/h5-8H,9-10H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -1.079  SlogP: -0.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882106  Sterimol/B1: 2.39757  Sterimol/B2: 3.2911  Sterimol/B3: 3.36361
  Sterimol/B4: 6.75867  Sterimol/L: 13.6005 
 
 Surface and Volume Properties
  Accessible surface: 457.556  Positive charged surface: 409.093  Negative charged surface: 48.463  Volume: 232.375
  Hydrophobic surface: 345.601  Hydrophilic surface: 111.955
 
 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:


MMs03727638
PUBCHEM-ZINC06437186