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NCID-ZINC05181658

 MMsINC code: MMs02446576
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1C2C(Oc3c(OC2)cccc3)C2N(Cc3ccccc3)C(=O)NC2C1
InChI:   InChI=1/C20H20N2O4/c23-20-21-14-11-24-17-12-25-15-8-4-5-9-16(15)26-19(17)18(14)22(20)10-13-6-2-1-3-7-13/h1-9,14,17-19H,10-12H2,(H,21,23)/t14-,17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.7505  SlogP: 2.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210359  Sterimol/B1: 2.69453  Sterimol/B2: 3.29526  Sterimol/B3: 5.39356
  Sterimol/B4: 7.21142  Sterimol/L: 15.0902 
 
 Surface and Volume Properties
  Accessible surface: 565.185  Positive charged surface: 367.699  Negative charged surface: 197.486  Volume: 326
  Hydrophobic surface: 474.83  Hydrophilic surface: 90.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.