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PUBCHEM-ZINC06044831

 MMsINC code: MMs03511279
Type: Neutral
Formula: C11H16N2
SMILES:   n1c(cccc1C)C1NCC(C1)C
InChI:   InChI=1/C11H16N2/c1-8-6-11(12-7-8)10-5-3-4-9(2)13-10/h3-5,8,11-12H,6-7H2,1-2H3/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -1.0877  SlogP: 2.15602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611655  Sterimol/B1: 2.36825  Sterimol/B2: 2.96688  Sterimol/B3: 3.3565
  Sterimol/B4: 6.00533  Sterimol/L: 12.3113 
 
 Surface and Volume Properties
  Accessible surface: 409.15  Positive charged surface: 299.465  Negative charged surface: 109.685  Volume: 193.875
  Hydrophobic surface: 363.483  Hydrophilic surface: 45.667
 
 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


MMs03511280
PUBCHEM-ZINC06044831