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ASINEX-ZINC04384282

 MMsINC code: MMs00328902
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)CCCc1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C13H16N2O2/c1-8-6-10-11(7-9(8)2)15-12(14-10)4-3-5-13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.6988  SlogP: 2.58701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035705  Sterimol/B1: 2.5065  Sterimol/B2: 2.95871  Sterimol/B3: 3.94126
  Sterimol/B4: 5.23658  Sterimol/L: 15.5824 
 
 Surface and Volume Properties
  Accessible surface: 475.978  Positive charged surface: 314.306  Negative charged surface: 161.671  Volume: 231.125
  Hydrophobic surface: 334.964  Hydrophilic surface: 141.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00328903
ASINEX-ZINC04384282