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PUBCHEM-ZINC04264918

 MMsINC code: MMs03109464
Type: Neutral
Formula: C26H26N4O3
SMILES:   O(C)c1cc(OC)ccc1CNc1ncnc2c1cc(cc2)-c1ccc(cc1)C(=O)N(C)C
InChI:   InChI=1/C26H26N4O3/c1-30(2)26(31)18-7-5-17(6-8-18)19-10-12-23-22(13-19)25(29-16-28-23)27-15-20-9-11-21(32-3)14-24(20)33-4/h5-14,16H,15H2,1-4H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.519 g/mol  logS: -6.57732  SlogP: 4.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826668  Sterimol/B1: 3.68909  Sterimol/B2: 3.77218  Sterimol/B3: 5.703
  Sterimol/B4: 10.843  Sterimol/L: 17.96 
 
 Surface and Volume Properties
  Accessible surface: 753.553  Positive charged surface: 542.691  Negative charged surface: 195.479  Volume: 430.75
  Hydrophobic surface: 628.172  Hydrophilic surface: 125.381
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.