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PUBCHEM-ZINC00004992

 MMsINC code: MMs02625987
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1cncc1C(C)c1cccc(C)c1C
InChI:   InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -3.09456  SlogP: 3.17834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222332  Sterimol/B1: 3.14893  Sterimol/B2: 3.21496  Sterimol/B3: 4.96248
  Sterimol/B4: 5.56866  Sterimol/L: 12.2367 
 
 Surface and Volume Properties
  Accessible surface: 420.53  Positive charged surface: 290.755  Negative charged surface: 129.775  Volume: 215.25
  Hydrophobic surface: 356.543  Hydrophilic surface: 63.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02625988
PUBCHEM-ZINC00004992