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PUBCHEM-ZINC05162245

 MMsINC code: MMs03217722
Type: Neutral
Formula: C9H14N2
SMILES:   Nc1ccccc1CCCN
InChI:   InChI=1/C9H14N2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -1.03392  SlogP: 1.16007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868889  Sterimol/B1: 2.44501  Sterimol/B2: 2.88891  Sterimol/B3: 3.11326
  Sterimol/B4: 5.81566  Sterimol/L: 12.1217 
 
 Surface and Volume Properties
  Accessible surface: 367.543  Positive charged surface: 258.564  Negative charged surface: 108.979  Volume: 167.875
  Hydrophobic surface: 255.945  Hydrophilic surface: 111.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03217723
PUBCHEM-ZINC05162245