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PUBCHEM-ZINC01999504

 MMsINC code: MMs02841888
Type: Neutral
Formula: C28H26N4O2
SMILES:   O=C(NC(C(NC(=O)c1ccccc1C)c1ccncc1)c1ccncc1)c1ccccc1C
InChI:   InChI=1/C28H26N4O2/c1-19-7-3-5-9-23(19)27(33)31-25(21-11-15-29-16-12-21)26(22-13-17-30-18-14-22)32-28(34)24-10-6-4-8-20(24)2/h3-18,25-26H,1-2H3,(H,31,33)(H,32,34)/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.542 g/mol  logS: -5.43884  SlogP: 4.92684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142659  Sterimol/B1: 2.59785  Sterimol/B2: 5.05061  Sterimol/B3: 6.53871
  Sterimol/B4: 7.46414  Sterimol/L: 18.5202 
 
 Surface and Volume Properties
  Accessible surface: 735.107  Positive charged surface: 488.699  Negative charged surface: 246.407  Volume: 447.625
  Hydrophobic surface: 675.502  Hydrophilic surface: 59.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.