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PEAKDALE-ZINC01736901

 MMsINC code: MMs02614216
Type: Neutral
Formula: C26H26N4O
SMILES:   O(CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)-c1ccccc1)C
InChI:   InChI=1/C26H26N4O/c1-19-9-11-20(12-10-19)22-15-23(18-27-17-22)24-16-25(28-13-6-14-31-2)30-26(29-24)21-7-4-3-5-8-21/h3-5,7-12,15-18H,6,13-14H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -7.46287  SlogP: 5.62942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00551773  Sterimol/B1: 2.37839  Sterimol/B2: 2.51235  Sterimol/B3: 4.14097
  Sterimol/B4: 10.2823  Sterimol/L: 21.8428 
 
 Surface and Volume Properties
  Accessible surface: 757.647  Positive charged surface: 489.475  Negative charged surface: 246.649  Volume: 421.625
  Hydrophobic surface: 674.926  Hydrophilic surface: 82.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.