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PEAKDALE-ZINC01497933

 MMsINC code: MMs02610634
Type: Neutral
Formula: C24H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1cccnc1)-c1ncccc1
InChI:   InChI=1/C24H20N6/c1-2-8-20-19(7-1)17(16-28-20)10-13-27-23-14-22(18-6-5-11-25-15-18)29-24(30-23)21-9-3-4-12-26-21/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)=88.9147 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: 0.0642637  Sterimol/B1: 2.56274  Sterimol/B2: 5.70341  Sterimol/B3: 6.84233
  Sterimol/B4: 8.339  Sterimol/L: 18.6943 
 
 Surface and Volume Properties
  Accessible surface: 699.162  Positive charged surface: 452.305  Negative charged surface: 236.74  Volume: 383.875
  Hydrophobic surface: 558.453  Hydrophilic surface: 140.709
 
 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.