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PUBCHEM-ZINC02029453

 MMsINC code: MMs02858560
Type: Ionized
Formula: C13H20N+
SMILES:   [NH2+]1CC(C1)(CCCC)c1ccccc1
InChI:   InChI=1/C13H19N/c1-2-3-9-13(10-14-11-13)12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.93329  SlogP: 1.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241474  Sterimol/B1: 2.86426  Sterimol/B2: 3.42425  Sterimol/B3: 3.7506
  Sterimol/B4: 7.022  Sterimol/L: 11.6629 
 
 Surface and Volume Properties
  Accessible surface: 444.347  Positive charged surface: 278.521  Negative charged surface: 105.982  Volume: 223.5
  Hydrophobic surface: 358.917  Hydrophilic surface: 85.43
 
 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:


MMs02858559
PUBCHEM-ZINC02029453