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NCID-ZINC01588230

 MMsINC code: MMs02243845
Type: Neutral
Formula: C26H16N2O2
SMILES:   o1nc(cc1-c1cc2c(cc1)cccc2)-c1noc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H16N2O2/c1-3-7-19-13-21(11-9-17(19)5-1)25-15-23(27-29-25)24-16-26(30-28-24)22-12-10-18-6-2-4-8-20(18)14-22/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.426 g/mol  logS: -9.58768  SlogP: 6.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79786e-07  Sterimol/B1: 2.09986  Sterimol/B2: 2.10222  Sterimol/B3: 4.19986
  Sterimol/B4: 4.401  Sterimol/L: 23.7415 
 
 Surface and Volume Properties
  Accessible surface: 682.46  Positive charged surface: 309.727  Negative charged surface: 350.591  Volume: 369.875
  Hydrophobic surface: 618.518  Hydrophilic surface: 63.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.