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OAKWOOD-ZINC04716449

 MMsINC code: MMs02553342
Type: Neutral
Formula: C8H12N2
SMILES:   n1cc(ccc1N(C)C)C
InChI:   InChI=1/C8H12N2/c1-7-4-5-8(9-6-7)10(2)3/h4-6H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.52588  SlogP: 1.45602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322666  Sterimol/B1: 2.46495  Sterimol/B2: 2.58704  Sterimol/B3: 3.57044
  Sterimol/B4: 3.66489  Sterimol/L: 10.8976 
 
 Surface and Volume Properties
  Accessible surface: 345.229  Positive charged surface: 282.585  Negative charged surface: 62.6435  Volume: 153.625
  Hydrophobic surface: 332.854  Hydrophilic surface: 12.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02553343
OAKWOOD-ZINC04716449