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PUBCHEM-ZINC05457301

 MMsINC code: MMs03275262
Type: Ionized
Formula: C20H36N+
SMILES:   [NH+](CCCCCCCCCCC#CC#CCCCC)(C)C
InChI:   InChI=1/C20H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-6,11-20H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.38447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.515 g/mol  logS: -6.87722  SlogP: 3.83882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00949442  Sterimol/B1: 2.86067  Sterimol/B2: 3.3081  Sterimol/B3: 3.61954
  Sterimol/B4: 3.77155  Sterimol/L: 28.1063 
 
 Surface and Volume Properties
  Accessible surface: 751.83  Positive charged surface: 610.174  Negative charged surface: 88.4557  Volume: 368.125
  Hydrophobic surface: 639.809  Hydrophilic surface: 112.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03275261
PUBCHEM-ZINC05457301