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COMGENEX-ZINC06773588

 MMsINC code: MMs01205514
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1cnn(c1CC)-c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O2/c1-3-12-11(13(16)17)8-14-15(12)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.49727  SlogP: 2.44129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079117  Sterimol/B1: 2.03768  Sterimol/B2: 2.56912  Sterimol/B3: 4.40143
  Sterimol/B4: 6.33385  Sterimol/L: 14.3467 
 
 Surface and Volume Properties
  Accessible surface: 448.019  Positive charged surface: 283.631  Negative charged surface: 164.388  Volume: 224.125
  Hydrophobic surface: 322.905  Hydrophilic surface: 125.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01205515
COMGENEX-ZINC06773588