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PEAKDALE-ZINC01503868

 MMsINC code: MMs02613582
Type: Neutral
Formula: C24H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ncccc1)-c1cccnc1
InChI:   InChI=1/C24H20N6/c1-2-8-20-19(7-1)17(16-28-20)10-13-27-23-14-22(21-9-3-4-12-26-21)29-24(30-23)18-6-5-11-25-15-18/h1-9,11-12,14-16,28H,10,13H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.466 g/mol  logS: -5.04809  SlogP: 4.73647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655719  Sterimol/B1: 2.56289  Sterimol/B2: 5.81738  Sterimol/B3: 6.83978
  Sterimol/B4: 8.24464  Sterimol/L: 18.6644 
 
 Surface and Volume Properties
  Accessible surface: 701.248  Positive charged surface: 454.461  Negative charged surface: 237.205  Volume: 384.875
  Hydrophobic surface: 562.349  Hydrophilic surface: 138.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.