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PUBCHEM-ZINC02010882

 MMsINC code: MMs02849035
Type: Ionized
Formula: C13H19N2+
SMILES:   [NH3+]CCCCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H18N2/c14-9-5-1-2-6-11-10-15-13-8-4-3-7-12(11)13/h3-4,7-8,10,15H,1-2,5-6,9,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.29554  SlogP: 2.12257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557233  Sterimol/B1: 2.54557  Sterimol/B2: 3.11524  Sterimol/B3: 3.14569
  Sterimol/B4: 6.85923  Sterimol/L: 14.9961 
 
 Surface and Volume Properties
  Accessible surface: 471.679  Positive charged surface: 350.882  Negative charged surface: 116.357  Volume: 226.375
  Hydrophobic surface: 341.842  Hydrophilic surface: 129.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02849034
PUBCHEM-ZINC02010882