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PUBCHEM-ZINC05457334

 MMsINC code: MMs03275278
Type: Ionized
Formula: C17H30N+
SMILES:   [NH+](CCCCCCCC#CC#CCCCC)(C)C
InChI:   InChI=1/C17H29N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h4-6,11-17H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.05196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.434 g/mol  logS: -5.33156  SlogP: 2.66852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125334  Sterimol/B1: 3.03307  Sterimol/B2: 3.05189  Sterimol/B3: 3.6523
  Sterimol/B4: 4.06355  Sterimol/L: 24.2783 
 
 Surface and Volume Properties
  Accessible surface: 654.672  Positive charged surface: 521.415  Negative charged surface: 78.8501  Volume: 314.75
  Hydrophobic surface: 542.914  Hydrophilic surface: 111.758
 
 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:


MMs03275277
PUBCHEM-ZINC05457334