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COMGENEX-ZINC04158322

 MMsINC code: MMs01129955
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccccc1C)c1cc(ccc1)C
InChI:   InChI=1/C22H22N4O2/c1-14-6-5-8-16(12-14)20-23-19-10-11-26(13-17(19)21(27)25-20)22(28)24-18-9-4-3-7-15(18)2/h3-9,12H,10-11,13H2,1-2H3,(H,24,28)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.1397  SlogP: 3.37174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409666  Sterimol/B1: 2.17339  Sterimol/B2: 2.93257  Sterimol/B3: 5.22677
  Sterimol/B4: 6.31945  Sterimol/L: 19.623 
 
 Surface and Volume Properties
  Accessible surface: 648.02  Positive charged surface: 403.649  Negative charged surface: 244.371  Volume: 359.375
  Hydrophobic surface: 543.234  Hydrophilic surface: 104.786
 
 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: no related molecules available.