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PUBCHEM-ZINC05820055

 MMsINC code: MMs03399070
Type: Ionized
Formula: C14H26N+
SMILES:   [NH3+]C12CC3(CC(C1)CC(C3)C2)CCCC
InChI:   InChI=1/C14H25N/c1-2-3-4-13-6-11-5-12(7-13)9-14(15,8-11)10-13/h11-12H,2-10,15H2,1H3/p+1/t11-,12+,13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.369 g/mol  logS: -4.14487  SlogP: 2.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160987  Sterimol/B1: 3.64972  Sterimol/B2: 3.65384  Sterimol/B3: 3.91265
  Sterimol/B4: 4.26611  Sterimol/L: 13.3039 
 
 Surface and Volume Properties
  Accessible surface: 442.557  Positive charged surface: 381.219  Negative charged surface: 61.3377  Volume: 237.5
  Hydrophobic surface: 360.051  Hydrophilic surface: 82.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03399069
PUBCHEM-ZINC05820055