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PUBCHEM-ZINC06713274

 MMsINC code: MMs03847353
Type: Neutral
Formula: C11H16N2
SMILES:   n1ccccc1C1NCCC1CC
InChI:   InChI=1/C11H16N2/c1-2-9-6-8-13-11(9)10-5-3-4-7-12-10/h3-5,7,9,11,13H,2,6,8H2,1H3/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -1.28953  SlogP: 2.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210841  Sterimol/B1: 2.41011  Sterimol/B2: 3.416  Sterimol/B3: 4.16056
  Sterimol/B4: 6.63884  Sterimol/L: 11.2372 
 
 Surface and Volume Properties
  Accessible surface: 401.734  Positive charged surface: 306.638  Negative charged surface: 95.0956  Volume: 193.5
  Hydrophobic surface: 346.382  Hydrophilic surface: 55.352
 
 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


MMs03847354
PUBCHEM-ZINC06713274