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COMGENEX-ZINC06688914

 MMsINC code: MMs01183972
Type: Neutral
Formula: C23H26N6O2
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)c2n(nc(c2)C)CC)Cc2nccn2C)c1C
InChI:   InChI=1/C23H26N6O2/c1-5-29-20(13-16(2)25-29)23(30)28(15-21-24-11-12-27(21)4)14-19-17(3)31-26-22(19)18-9-7-6-8-10-18/h6-13H,5,14-15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -3.76936  SlogP: 4.90934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277324  Sterimol/B1: 4.69581  Sterimol/B2: 5.02236  Sterimol/B3: 5.48828
  Sterimol/B4: 7.74393  Sterimol/L: 14.291 
 
 Surface and Volume Properties
  Accessible surface: 640.769  Positive charged surface: 405.515  Negative charged surface: 235.253  Volume: 403.875
  Hydrophobic surface: 543.914  Hydrophilic surface: 96.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.