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PUBCHEM-ZINC06069402

 MMsINC code: MMs03522297
Type: Neutral
Formula: C25H19N5
SMILES:   [nH]1c2ncnc(NCc3c4c(c5c(cc4)cccc5)c(c4c3cccc4)C)c2nc1
InChI:   InChI=1/C25H19N5/c1-15-17-7-4-5-9-19(17)21(12-26-24-23-25(28-13-27-23)30-14-29-24)20-11-10-16-6-2-3-8-18(16)22(15)20/h2-11,13-14H,12H2,1H3,(H2,26,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.462 g/mol  logS: -9.45512  SlogP: 5.99942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126848  Sterimol/B1: 4.54832  Sterimol/B2: 4.8371  Sterimol/B3: 5.45967
  Sterimol/B4: 7.51664  Sterimol/L: 15.6315 
 
 Surface and Volume Properties
  Accessible surface: 640.316  Positive charged surface: 400.848  Negative charged surface: 213.225  Volume: 375.25
  Hydrophobic surface: 511.251  Hydrophilic surface: 129.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.