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OTAVA-ZINC01936577

MMsINC code: MMs02570346

Type: Neutral
Formula: C17H17FN2O3
SMILES:   Fc1ccc(NC(=O)CNc2ccccc2C(OCC)=O)cc1
InChI:   InChI=1/C17H17FN2O3/c1-2-23-17(22)14-5-3-4-6-15(14)19-11-16(21)20-13-9-7-12(18)8-10-13/h3-10,19H,2,11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.332 g/mol  logS: -4.18169  SlogP: 3.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181181  Sterimol/B1: 2.43585  Sterimol/B2: 2.57404  Sterimol/B3: 3.07907
  Sterimol/B4: 9.504  Sterimol/L: 16.408 
 
 Surface and Volume Properties
  Accessible surface: 582.526  Positive charged surface: 354.157  Negative charged surface: 228.369  Volume: 296
  Hydrophobic surface: 477.853  Hydrophilic surface: 104.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.