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ASINEX-ZINC04010076

 MMsINC code: MMs00296016
Type: Neutral
Formula: C17H16N2O
SMILES:   OC(c1ccccc1)(c1ccccc1)c1nccn1C
InChI:   InChI=1/C17H16N2O/c1-19-13-12-18-16(19)17(20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -3.02175  SlogP: 3.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344178  Sterimol/B1: 2.68985  Sterimol/B2: 4.22766  Sterimol/B3: 5.26525
  Sterimol/B4: 6.95318  Sterimol/L: 11.9445 
 
 Surface and Volume Properties
  Accessible surface: 484.726  Positive charged surface: 313.073  Negative charged surface: 171.653  Volume: 267.75
  Hydrophobic surface: 440.141  Hydrophilic surface: 44.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.