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PUBCHEM-ZINC04699532

 MMsINC code: MMs03159499
Type: Neutral
Formula: C20H20N3O4+
SMILES:   O1c2cc(ccc2OC1)C(=O)C[n+]1cc(n(C)c1N)-c1cc(OC)ccc1
InChI:   InChI=1/C20H19N3O4/c1-22-16(13-4-3-5-15(8-13)25-2)10-23(20(22)21)11-17(24)14-6-7-18-19(9-14)27-12-26-18/h3-10,21H,11-12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -4.57526  SlogP: 2.8076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056762  Sterimol/B1: 2.44777  Sterimol/B2: 3.75003  Sterimol/B3: 3.86067
  Sterimol/B4: 7.31471  Sterimol/L: 20.2468 
 
 Surface and Volume Properties
  Accessible surface: 622.236  Positive charged surface: 448.114  Negative charged surface: 174.122  Volume: 343
  Hydrophobic surface: 439.119  Hydrophilic surface: 183.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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.