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PUBCHEM-ZINC02004623

 MMsINC code: MMs02845283
Type: Neutral
Formula: C10H14N2
SMILES:   N1CCN(C)C1c1ccccc1
InChI:   InChI=1/C10H14N2/c1-12-8-7-11-10(12)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -1.05284  SlogP: 1.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115362  Sterimol/B1: 2.1833  Sterimol/B2: 2.46716  Sterimol/B3: 4.21675
  Sterimol/B4: 5.32452  Sterimol/L: 10.853 
 
 Surface and Volume Properties
  Accessible surface: 364.128  Positive charged surface: 276.324  Negative charged surface: 87.8039  Volume: 177.25
  Hydrophobic surface: 342.756  Hydrophilic surface: 21.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.