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COMGENEX-ZINC04157048

 MMsINC code: MMs01129656
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1cc(ccc1)CC)c1ccccc1
InChI:   InChI=1/C22H22N4O2/c1-2-15-7-6-10-17(13-15)23-22(28)26-12-11-19-18(14-26)21(27)25-20(24-19)16-8-4-3-5-9-16/h3-10,13H,2,11-12,14H2,1H3,(H,23,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.49445  SlogP: 3.31727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348108  Sterimol/B1: 2.7471  Sterimol/B2: 3.22855  Sterimol/B3: 4.23165
  Sterimol/B4: 6.19824  Sterimol/L: 20.5717 
 
 Surface and Volume Properties
  Accessible surface: 658.022  Positive charged surface: 416.061  Negative charged surface: 241.961  Volume: 361.375
  Hydrophobic surface: 525.43  Hydrophilic surface: 132.592
 
 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.