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PUBCHEM-ZINC03873014

 MMsINC code: MMs03081658
Type: Neutral
Formula: C26H24N6O2
SMILES:   Oc1cc2c(N=C(N(Cc3ccc(cc3)-c3ccccc3-c3[nH]nnn3)C2=O)CCCC)cc1
InChI:   InChI=1/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.518 g/mol  logS: -7.7936  SlogP: 5.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141365  Sterimol/B1: 2.55247  Sterimol/B2: 5.01434  Sterimol/B3: 5.15669
  Sterimol/B4: 12.0061  Sterimol/L: 16.2262 
 
 Surface and Volume Properties
  Accessible surface: 725.373  Positive charged surface: 432.451  Negative charged surface: 260.815  Volume: 425.25
  Hydrophobic surface: 544.087  Hydrophilic surface: 181.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.