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NCID-ZINC03597069

 MMsINC code: MMs02380823
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(Cc1ccccc1)c1cc2NC(=O)C3N(CCC3)C(=O)c2cc1OC
InChI:   InChI=1/C20H20N2O4/c1-25-17-10-14-15(11-18(17)26-12-13-6-3-2-4-7-13)21-19(23)16-8-5-9-22(16)20(14)24/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.19699  SlogP: 3.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530473  Sterimol/B1: 2.2598  Sterimol/B2: 3.47803  Sterimol/B3: 3.96062
  Sterimol/B4: 8.87917  Sterimol/L: 18.3046 
 
 Surface and Volume Properties
  Accessible surface: 611.493  Positive charged surface: 413.632  Negative charged surface: 197.86  Volume: 329.75
  Hydrophobic surface: 504.847  Hydrophilic surface: 106.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.