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PUBCHEM-ZINC06072427

 MMsINC code: MMs03525264
Type: Neutral
Formula: C8H14N2
SMILES:   n1(cccc1CN(C)C)C
InChI:   InChI=1/C8H14N2/c1-9(2)7-8-5-4-6-10(8)3/h4-6H,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.214 g/mol  logS: 0.25352  SlogP: 1.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137694  Sterimol/B1: 2.17766  Sterimol/B2: 2.53487  Sterimol/B3: 3.72483
  Sterimol/B4: 6.05959  Sterimol/L: 10.1872 
 
 Surface and Volume Properties
  Accessible surface: 344.838  Positive charged surface: 276.513  Negative charged surface: 68.3257  Volume: 157.375
  Hydrophobic surface: 313.279  Hydrophilic surface: 31.559
 
 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


MMs03525265
PUBCHEM-ZINC06072427