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PEAKDALE-ZINC01503837

 MMsINC code: MMs02613557
Type: Neutral
Formula: C24H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ncccc1)-c1ncccc1
InChI:   InChI=1/C24H20N6/c1-2-8-19-18(7-1)17(16-28-19)11-14-27-23-15-22(20-9-3-5-12-25-20)29-24(30-23)21-10-4-6-13-26-21/h1-10,12-13,15-16,28H,11,14H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.466 g/mol  logS: -5.01689  SlogP: 4.73647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641937  Sterimol/B1: 2.56272  Sterimol/B2: 5.7066  Sterimol/B3: 6.84522
  Sterimol/B4: 8.34101  Sterimol/L: 18.6913 
 
 Surface and Volume Properties
  Accessible surface: 707.478  Positive charged surface: 455.559  Negative charged surface: 247.199  Volume: 385.375
  Hydrophobic surface: 568.991  Hydrophilic surface: 138.487
 
 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.