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PUBCHEM-ZINC05331986

 MMsINC code: MMs03242046
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)=140.628 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: 0.371836  Sterimol/B1: 2.97846  Sterimol/B2: 3.22849  Sterimol/B3: 7.13276
  Sterimol/B4: 9.95554  Sterimol/L: 14.1824 
 
 Surface and Volume Properties
  Accessible surface: 622.874  Positive charged surface: 320.653  Negative charged surface: 296.116  Volume: 387.875
  Hydrophobic surface: 566.477  Hydrophilic surface: 56.397
 
 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.