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PUBCHEM-ZINC06389835

 MMsINC code: MMs03702090
Type: Neutral
Formula: C11H16N2
SMILES:   n1cccc(C2N(CCC2)C)c1C
InChI:   InChI=1/C11H16N2/c1-9-10(5-3-7-12-9)11-6-4-8-13(11)2/h3,5,7,11H,4,6,8H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -0.86396  SlogP: 2.25222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25292  Sterimol/B1: 2.01475  Sterimol/B2: 3.61636  Sterimol/B3: 4.18454
  Sterimol/B4: 6.60768  Sterimol/L: 10.8599 
 
 Surface and Volume Properties
  Accessible surface: 386.086  Positive charged surface: 306.721  Negative charged surface: 79.3644  Volume: 193.75
  Hydrophobic surface: 373.758  Hydrophilic surface: 12.328
 
 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


MMs03702091
PUBCHEM-ZINC06389835