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ENAMINE-ZINC03888711

 MMsINC code: MMs01529760
Type: Tautomer
Formula: C12H16N2
SMILES:   n1(c2c(cccc2)c(C)c1C)CCN
InChI:   InChI=1/C12H16N2/c1-9-10(2)14(8-7-13)12-6-4-3-5-11(9)12/h3-6H,7-8,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.73401  SlogP: 2.48324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765173  Sterimol/B1: 2.23648  Sterimol/B2: 2.45511  Sterimol/B3: 3.00986
  Sterimol/B4: 7.92246  Sterimol/L: 11.554 
 
 Surface and Volume Properties
  Accessible surface: 413.804  Positive charged surface: 271.035  Negative charged surface: 136.964  Volume: 205
  Hydrophobic surface: 342.056  Hydrophilic surface: 71.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01529759
ENAMINE-ZINC03888711