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ENAMINE-ZINC03888938

 MMsINC code: MMs01529978
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)c1[nH]c2cc(N(CC)CC)ccc2c1
InChI:   InChI=1/C13H16N2O2/c1-3-15(4-2)10-6-5-9-7-12(13(16)17)14-11(9)8-10/h5-8,14H,3-4H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.37893  SlogP: 2.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550887  Sterimol/B1: 2.22316  Sterimol/B2: 3.0461  Sterimol/B3: 3.99693
  Sterimol/B4: 6.42154  Sterimol/L: 13.8265 
 
 Surface and Volume Properties
  Accessible surface: 463.365  Positive charged surface: 286.418  Negative charged surface: 170.459  Volume: 232.375
  Hydrophobic surface: 273.483  Hydrophilic surface: 189.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01529979
ENAMINE-ZINC03888938