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PUBCHEM-ZINC03679211

 MMsINC code: MMs03040466
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C)c1cc(cc(C)c1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C
InChI:   InChI=1/C21H22N2O3/c1-11-8-12(2)18(17(9-11)26-3)20-19-14(10-16(23-20)21(24)25)13-6-4-5-7-15(13)22-19/h4-9,16,20,22-23H,10H2,1-3H3,(H,24,25)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.51403  SlogP: 3.57711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28923  Sterimol/B1: 4.34354  Sterimol/B2: 5.0442  Sterimol/B3: 5.69765
  Sterimol/B4: 7.9688  Sterimol/L: 14.5291 
 
 Surface and Volume Properties
  Accessible surface: 601.454  Positive charged surface: 390.636  Negative charged surface: 205.701  Volume: 340.125
  Hydrophobic surface: 484.377  Hydrophilic surface: 117.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.