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PUBCHEM-ZINC04264536

 MMsINC code: MMs03109284
Type: Neutral
Formula: C22H20N4O3
SMILES:   O1c2cc(ccc2OC1)-c1ncnc(NCCc2c3cc(OC)ccc3[nH]c2)c1
InChI:   InChI=1/C22H20N4O3/c1-27-16-3-4-18-17(9-16)15(11-24-18)6-7-23-22-10-19(25-12-26-22)14-2-5-20-21(8-14)29-13-28-20/h2-5,8-12,24H,6-7,13H2,1H3,(H,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.91539  SlogP: 4.01677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113565  Sterimol/B1: 2.28893  Sterimol/B2: 2.53432  Sterimol/B3: 7.3275
  Sterimol/B4: 8.54232  Sterimol/L: 17.4952 
 
 Surface and Volume Properties
  Accessible surface: 675.18  Positive charged surface: 462.645  Negative charged surface: 202.675  Volume: 365
  Hydrophobic surface: 465.324  Hydrophilic surface: 209.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.