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PUBCHEM-ZINC06247096

 MMsINC code: MMs03636775
Type: Neutral
Formula: C11H16N2
SMILES:   n1cc(ccc1)C1NCCC1CC
InChI:   InChI=1/C11H16N2/c1-2-9-5-7-13-11(9)10-4-3-6-12-8-10/h3-4,6,8-9,11,13H,2,5,7H2,1H3/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -1.13661  SlogP: 2.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156212  Sterimol/B1: 2.41562  Sterimol/B2: 2.43347  Sterimol/B3: 3.86271
  Sterimol/B4: 6.63053  Sterimol/L: 11.2036 
 
 Surface and Volume Properties
  Accessible surface: 386.296  Positive charged surface: 295.122  Negative charged surface: 91.1734  Volume: 194.875
  Hydrophobic surface: 327.697  Hydrophilic surface: 58.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03636776
PUBCHEM-ZINC06247096