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PUBCHEM-ZINC05439959

 MMsINC code: MMs03269665
Type: Ionized
Formula: C14H34N2+2
SMILES:   [NH+](C(CCCCC([NH+](C)C)(C)C)(C)C)(C)C
InChI:   InChI=1/C14H32N2/c1-13(2,15(5)6)11-9-10-12-14(3,4)16(7)8/h9-12H2,1-8H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.44 g/mol  logS: -1.45346  SlogP: 0.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800115  Sterimol/B1: 2.34781  Sterimol/B2: 2.47841  Sterimol/B3: 4.79377
  Sterimol/B4: 5.34985  Sterimol/L: 16.015 
 
 Surface and Volume Properties
  Accessible surface: 526.256  Positive charged surface: 464.82  Negative charged surface: 61.4364  Volume: 292.125
  Hydrophobic surface: 375.908  Hydrophilic surface: 150.348
 
 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:


MMs03269664
PUBCHEM-ZINC05439959