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COMGENEX-ZINC06688849

 MMsINC code: MMs01183882
Type: Neutral
Formula: C22H28N4O2
SMILES:   o1nc(-c2ccccc2)c(CN(Cc2nccn2C)C(=O)CC(C)(C)C)c1C
InChI:   InChI=1/C22H28N4O2/c1-16-18(21(24-28-16)17-9-7-6-8-10-17)14-26(20(27)13-22(2,3)4)15-19-23-11-12-25(19)5/h6-12H,13-15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.63268  SlogP: 5.24052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212609  Sterimol/B1: 2.56155  Sterimol/B2: 3.32694  Sterimol/B3: 6.58319
  Sterimol/B4: 9.43868  Sterimol/L: 14.589 
 
 Surface and Volume Properties
  Accessible surface: 610.222  Positive charged surface: 393.136  Negative charged surface: 217.086  Volume: 383.125
  Hydrophobic surface: 488.115  Hydrophilic surface: 122.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.