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CHEMDIV-ZINC06894394

 MMsINC code: MMs01056003
Type: Neutral
Formula: C19H20N2O4
SMILES:   O(C)c1ccc(cc1)CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C19H20N2O4/c1-24-13-5-3-12(4-6-13)10-20-11-16-15-8-7-14(25-2)9-17(15)21-18(16)19(22)23/h3-9,20-21H,10-11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -3.40626  SlogP: 3.7059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762695  Sterimol/B1: 2.12782  Sterimol/B2: 3.08184  Sterimol/B3: 5.09496
  Sterimol/B4: 9.2672  Sterimol/L: 16.9301 
 
 Surface and Volume Properties
  Accessible surface: 617.248  Positive charged surface: 424.373  Negative charged surface: 188.258  Volume: 323.375
  Hydrophobic surface: 463.042  Hydrophilic surface: 154.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.