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PUBCHEM-ZINC06469753

 MMsINC code: MMs03751269
Type: Neutral
Formula: C21H22N2O3
SMILES:   Oc1cc(ccc1)-c1c(C(=O)N)c(n(CCc2ccc(O)cc2)c1C)C
InChI:   InChI=1/C21H22N2O3/c1-13-19(16-4-3-5-18(25)12-16)20(21(22)26)14(2)23(13)11-10-15-6-8-17(24)9-7-15/h3-9,12,24-25H,10-11H2,1-2H3,(H2,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.13286  SlogP: 3.79111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061468  Sterimol/B1: 2.20489  Sterimol/B2: 3.17874  Sterimol/B3: 4.44936
  Sterimol/B4: 7.24329  Sterimol/L: 17.7867 
 
 Surface and Volume Properties
  Accessible surface: 616.289  Positive charged surface: 370.535  Negative charged surface: 245.754  Volume: 346.25
  Hydrophobic surface: 415.491  Hydrophilic surface: 200.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.