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PUBCHEM-ZINC03641392

 MMsINC code: MMs03031301
Type: Neutral
Formula: C22H20N4O3
SMILES:   O=C/1N(CC)C(=O)N\C\1=C\c1c2c(n(c1)CC(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C22H20N4O3/c1-2-26-21(28)18(24-22(26)29)12-15-13-25(19-11-7-6-10-17(15)19)14-20(27)23-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,23,27)(H,24,29)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.88131  SlogP: 3.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694353  Sterimol/B1: 3.10695  Sterimol/B2: 3.41281  Sterimol/B3: 4.44184
  Sterimol/B4: 8.9808  Sterimol/L: 19.1838 
 
 Surface and Volume Properties
  Accessible surface: 665.606  Positive charged surface: 383.171  Negative charged surface: 276.936  Volume: 365.625
  Hydrophobic surface: 504.264  Hydrophilic surface: 161.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03031302
PUBCHEM-ZINC03641392