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PUBCHEM-ZINC06070840

 MMsINC code: MMs03523680
Type: Neutral
Formula: C13H17N
SMILES:   NC1CCC(=CC1)c1ccc(cc1)C
InChI:   InChI=1/C13H17N/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-6,13H,7-9,14H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -2.15358  SlogP: 2.88962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732853  Sterimol/B1: 3.07885  Sterimol/B2: 3.32113  Sterimol/B3: 3.41516
  Sterimol/B4: 3.46956  Sterimol/L: 13.9587 
 
 Surface and Volume Properties
  Accessible surface: 428.951  Positive charged surface: 298.642  Negative charged surface: 130.308  Volume: 210.75
  Hydrophobic surface: 359.751  Hydrophilic surface: 69.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03523681
PUBCHEM-ZINC06070840