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PUBCHEM-ZINC04680678

 MMsINC code: MMs03154897
Type: Ionized
Formula: C14H22N+
SMILES:   [NH+]1(CCCCC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C14H21N/c1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15/h6-9H,2-5,10-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.97523  SlogP: 2.08417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914586  Sterimol/B1: 3.26624  Sterimol/B2: 3.51513  Sterimol/B3: 3.80474
  Sterimol/B4: 4.31172  Sterimol/L: 14.7799 
 
 Surface and Volume Properties
  Accessible surface: 459.546  Positive charged surface: 357.127  Negative charged surface: 102.419  Volume: 240.125
  Hydrophobic surface: 419.379  Hydrophilic surface: 40.167
 
 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:


MMs03154896
PUBCHEM-ZINC04680678