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ASINEX-ZINC00170032

 MMsINC code: MMs00083737
Type: Neutral
Formula: C13H16N2O2
SMILES:   O(C)c1cc(ccc1)C(O)c1nccn1CC
InChI:   InChI=1/C13H16N2O2/c1-3-15-8-7-14-13(15)12(16)10-5-4-6-11(9-10)17-2/h4-9,12,16H,3H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.63144  SlogP: 2.3552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137019  Sterimol/B1: 2.45904  Sterimol/B2: 3.66339  Sterimol/B3: 3.90067
  Sterimol/B4: 6.89358  Sterimol/L: 12.2421 
 
 Surface and Volume Properties
  Accessible surface: 449.018  Positive charged surface: 324.556  Negative charged surface: 124.462  Volume: 232.5
  Hydrophobic surface: 357.132  Hydrophilic surface: 91.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.