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IBS-ZINC00500720

 MMsINC code: MMs01741079
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H16N2O2/c1-20-14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.71204  SlogP: 3.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00408193  Sterimol/B1: 1.969  Sterimol/B2: 2.37543  Sterimol/B3: 2.37656
  Sterimol/B4: 6.53516  Sterimol/L: 18.4881 
 
 Surface and Volume Properties
  Accessible surface: 538.851  Positive charged surface: 345.343  Negative charged surface: 193.508  Volume: 278.5
  Hydrophobic surface: 454.353  Hydrophilic surface: 84.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.