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PUBCHEM-ZINC05650385

 MMsINC code: MMs03336626
Type: Ionized
Formula: C14H19N2+
SMILES:   [NH+]1(CCCC1c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C14H18N2/c1-2-16-9-5-8-14(16)12-10-15-13-7-4-3-6-11(12)13/h3-4,6-7,10,14-15H,2,5,8-9H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.40143  SlogP: 2.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223344  Sterimol/B1: 2.34696  Sterimol/B2: 3.90394  Sterimol/B3: 4.41902
  Sterimol/B4: 7.06974  Sterimol/L: 12.4179 
 
 Surface and Volume Properties
  Accessible surface: 445.489  Positive charged surface: 314.181  Negative charged surface: 128.684  Volume: 235.625
  Hydrophobic surface: 369.575  Hydrophilic surface: 75.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03336625
PUBCHEM-ZINC05650385