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PUBCHEM-ZINC06711368

 MMsINC code: MMs03846292
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2776 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: 0.2115  Sterimol/B1: 2.34462  Sterimol/B2: 3.2868  Sterimol/B3: 3.78791
  Sterimol/B4: 7.17481  Sterimol/L: 10.6689 
 
 Surface and Volume Properties
  Accessible surface: 379.195  Positive charged surface: 287.28  Negative charged surface: 91.9152  Volume: 192.875
  Hydrophobic surface: 336.582  Hydrophilic surface: 42.613
 
 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


MMs03846293
PUBCHEM-ZINC06711368