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PUBCHEM-ZINC05650375

 MMsINC code: MMs03336607
Type: Ionized
Formula: C13H18N+
SMILES:   [NH+]1(CCC(=CC1)c1ccccc1)CC
InChI:   InChI=1/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.294 g/mol  logS: -2.10532  SlogP: 1.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721966  Sterimol/B1: 2.40788  Sterimol/B2: 3.17411  Sterimol/B3: 3.85079
  Sterimol/B4: 4.29682  Sterimol/L: 14.5376 
 
 Surface and Volume Properties
  Accessible surface: 430.852  Positive charged surface: 309.304  Negative charged surface: 121.547  Volume: 214.625
  Hydrophobic surface: 374.122  Hydrophilic surface: 56.73
 
 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:


MMs03336606
PUBCHEM-ZINC05650375