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PUBCHEM-ZINC00485074

 MMsINC code: MMs02691609
Type: Neutral
Formula: C14H16N2
SMILES:   n1ccc(cc1)CNc1ccc(cc1)CC
InChI:   InChI=1/C14H16N2/c1-2-12-3-5-14(6-4-12)16-11-13-7-9-15-10-8-13/h3-10,16H,2,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -2.68024  SlogP: 3.52247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719531  Sterimol/B1: 2.49644  Sterimol/B2: 2.90949  Sterimol/B3: 4.0456
  Sterimol/B4: 4.22575  Sterimol/L: 15.591 
 
 Surface and Volume Properties
  Accessible surface: 467.277  Positive charged surface: 327.189  Negative charged surface: 140.087  Volume: 230.625
  Hydrophobic surface: 409.115  Hydrophilic surface: 58.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.