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PUBCHEM-ZINC05422400

 MMsINC code: MMs03264765
Type: Neutral
Formula: C11H16N2
SMILES:   n1cc(ccc1)C1N(CCC1)CC
InChI:   InChI=1/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -0.87778  SlogP: 2.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202921  Sterimol/B1: 2.37535  Sterimol/B2: 3.31756  Sterimol/B3: 3.77393
  Sterimol/B4: 6.64729  Sterimol/L: 11.0164 
 
 Surface and Volume Properties
  Accessible surface: 393.391  Positive charged surface: 303.749  Negative charged surface: 89.6418  Volume: 194.5
  Hydrophobic surface: 354.522  Hydrophilic surface: 38.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03264766
PUBCHEM-ZINC05422400