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ASINEX-ZINC02024905

 MMsINC code: MMs00260685
Type: Neutral
Formula: C12H14N2O2
SMILES:   O=C1c2c(N(CCN(C)C)C1=O)cccc2
InChI:   InChI=1/C12H14N2O2/c1-13(2)7-8-14-10-6-4-3-5-9(10)11(15)12(14)16/h3-6H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.83262  SlogP: 0.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750488  Sterimol/B1: 2.33623  Sterimol/B2: 3.12545  Sterimol/B3: 3.97927
  Sterimol/B4: 6.14914  Sterimol/L: 12.7336 
 
 Surface and Volume Properties
  Accessible surface: 427.964  Positive charged surface: 294.466  Negative charged surface: 133.498  Volume: 217.25
  Hydrophobic surface: 335.791  Hydrophilic surface: 92.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00260686
ASINEX-ZINC02024905