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PUBCHEM-ZINC03640376

 MMsINC code: MMs03030992
Type: Ionized
Formula: C11H20N+
SMILES:   [NH+]1(CCCC1)CC1CCC=CC1
InChI:   InChI=1/C11H19N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-2,11H,3-10H2/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -1.02647  SlogP: 1.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138413  Sterimol/B1: 3.31063  Sterimol/B2: 3.66643  Sterimol/B3: 3.73826
  Sterimol/B4: 4.06738  Sterimol/L: 12.4975 
 
 Surface and Volume Properties
  Accessible surface: 398.976  Positive charged surface: 330.068  Negative charged surface: 68.9078  Volume: 195.875
  Hydrophobic surface: 345.227  Hydrophilic surface: 53.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03030991
PUBCHEM-ZINC03640376