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PUBCHEM-ZINC05138356

 MMsINC code: MMs03210348
Type: Neutral
Formula: C9H14N2
SMILES:   n1ccccc1CNC(C)C
InChI:   InChI=1/C9H14N2/c1-8(2)11-7-9-5-3-4-6-10-9/h3-6,8,11H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.67458  SlogP: 1.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730235  Sterimol/B1: 2.54611  Sterimol/B2: 2.6069  Sterimol/B3: 3.86082
  Sterimol/B4: 4.69162  Sterimol/L: 12.2063 
 
 Surface and Volume Properties
  Accessible surface: 381.316  Positive charged surface: 271.668  Negative charged surface: 109.649  Volume: 170.5
  Hydrophobic surface: 309.017  Hydrophilic surface: 72.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03210349
PUBCHEM-ZINC05138356