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ACROSORGANICS-ZINC00120271

 MMsINC code: MMs00004261
Type: Tautomer
Formula: C10H14N2
SMILES:   N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -1.22807  SlogP: 1.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059385  Sterimol/B1: 2.91744  Sterimol/B2: 3.01161  Sterimol/B3: 3.54868
  Sterimol/B4: 3.66558  Sterimol/L: 11.706 
 
 Surface and Volume Properties
  Accessible surface: 365.665  Positive charged surface: 269.289  Negative charged surface: 96.3764  Volume: 174.25
  Hydrophobic surface: 320.904  Hydrophilic surface: 44.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00004260
ACROSORGANICS-ZINC00120271