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PEAKDALE-ZINC01736851

 MMsINC code: MMs02614215
Type: Neutral
Formula: C28H26N6O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCn2ccnc2)c1)-c1ccccc1
InChI:   InChI=1/C28H26N6O/c1-35-25-10-8-21(9-11-25)23-16-24(19-30-18-23)26-17-27(31-12-5-14-34-15-13-29-20-34)33-28(32-26)22-6-3-2-4-7-22/h2-4,6-11,13,15-20H,5,12,14H2,1H3,(H,31,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.557 g/mol  logS: -7.18926  SlogP: 5.8463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109725  Sterimol/B1: 3.48348  Sterimol/B2: 3.73533  Sterimol/B3: 5.31689
  Sterimol/B4: 9.13313  Sterimol/L: 24.0835 
 
 Surface and Volume Properties
  Accessible surface: 815.027  Positive charged surface: 542.83  Negative charged surface: 249.165  Volume: 459.5
  Hydrophobic surface: 692.471  Hydrophilic surface: 122.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.