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ASINEX-ZINC00176075

 MMsINC code: MMs00084843
Type: Neutral
Formula: C16H16N2O2
SMILES:   O(CC(O)Cn1ccnc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H16N2O2/c19-15(10-18-8-7-17-12-18)11-20-16-6-5-13-3-1-2-4-14(13)9-16/h1-9,12,15,19H,10-11H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.40317  SlogP: 2.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336575  Sterimol/B1: 3.33218  Sterimol/B2: 3.8608  Sterimol/B3: 3.97249
  Sterimol/B4: 4.35079  Sterimol/L: 17.8412 
 
 Surface and Volume Properties
  Accessible surface: 528.324  Positive charged surface: 335.914  Negative charged surface: 181.339  Volume: 266
  Hydrophobic surface: 447.752  Hydrophilic surface: 80.572
 
 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.