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PUBCHEM-ZINC05331977

 MMsINC code: MMs03242038
Type: Neutral
Formula: C26H20N4O
SMILES:   OC(C(n1c2c(c3c1cccc3)cccc2)n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C26H20N4O/c31-25(18-10-2-1-3-11-18)26(30-24-17-9-6-14-21(24)27-28-30)29-22-15-7-4-12-19(22)20-13-5-8-16-23(20)29/h1-17,25-26,31H/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.473 g/mol  logS: -6.32169  SlogP: 5.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349709  Sterimol/B1: 2.36367  Sterimol/B2: 4.99732  Sterimol/B3: 6.62753
  Sterimol/B4: 8.23958  Sterimol/L: 14.2905 
 
 Surface and Volume Properties
  Accessible surface: 631.372  Positive charged surface: 318.477  Negative charged surface: 301.05  Volume: 389.75
  Hydrophobic surface: 581.387  Hydrophilic surface: 49.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.