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CHEMDIV-ZINC06805489

 MMsINC code: MMs01032745
Type: Neutral
Formula: C24H25N7
SMILES:   n12nc(nc1-c1c(N=C2NCCc2ccccc2)cccc1)CCn1nc(cc1C)C
InChI:   InChI=1/C24H25N7/c1-17-16-18(2)30(28-17)15-13-22-27-23-20-10-6-7-11-21(20)26-24(31(23)29-22)25-14-12-19-8-4-3-5-9-19/h3-11,16H,12-15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.513 g/mol  logS: -5.5121  SlogP: 3.94898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271919  Sterimol/B1: 2.18921  Sterimol/B2: 3.50453  Sterimol/B3: 3.94213
  Sterimol/B4: 12.0052  Sterimol/L: 20.7296 
 
 Surface and Volume Properties
  Accessible surface: 759.424  Positive charged surface: 489.887  Negative charged surface: 269.537  Volume: 409.75
  Hydrophobic surface: 676.953  Hydrophilic surface: 82.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.