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CHEMBRIDGE-ZINC01060612

 MMsINC code: MMs00655926
Type: Neutral
Formula: C26H20N4O3
SMILES:   o1cccc1C(=O)Nc1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H20N4O3/c1-16-11-12-17(24-28-20-8-2-3-9-21(20)29-24)15-22(16)30-25(31)18-6-4-7-19(14-18)27-26(32)23-10-5-13-33-23/h2-15H,1H3,(H,27,32)(H,28,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.471 g/mol  logS: -8.34226  SlogP: 5.63592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319481  Sterimol/B1: 2.05107  Sterimol/B2: 2.93415  Sterimol/B3: 4.07621
  Sterimol/B4: 12.0799  Sterimol/L: 19.3552 
 
 Surface and Volume Properties
  Accessible surface: 743.572  Positive charged surface: 400.935  Negative charged surface: 342.637  Volume: 409.5
  Hydrophobic surface: 627.26  Hydrophilic surface: 116.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.