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COMGENEX-ZINC04720127

 MMsINC code: MMs01155341
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C22H22N4O2/c1-14-8-9-17(12-15(14)2)23-22(28)26-11-10-19-18(13-26)21(27)25-20(24-19)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(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)=61.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.45315  SlogP: 3.37174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353537  Sterimol/B1: 2.33808  Sterimol/B2: 4.24912  Sterimol/B3: 4.83187
  Sterimol/B4: 5.11148  Sterimol/L: 20.6692 
 
 Surface and Volume Properties
  Accessible surface: 656.17  Positive charged surface: 406.463  Negative charged surface: 249.707  Volume: 360
  Hydrophobic surface: 543.719  Hydrophilic surface: 112.451
 
 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.