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NCID-ZINC05340286

 MMsINC code: MMs02452931
Type: Neutral
Formula: C39H26N2
SMILES:   n1c2c(nc3c1cccc3)-c1c(cc(c(c1)-c1ccccc1)-c1ccccc1)C2(c1ccccc
1)c1ccccc1
InChI:   InChI=1/C39H26N2/c1-5-15-27(16-6-1)31-25-33-34(26-32(31)28-17-7-2-8-18-28)39(29-19-9-3-10-20-29,30-21-11-4-12-22-30)38-37(33)40-35-23-13-14-24-36(35)41-38/h1-26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.651 g/mol  logS: -11.5273  SlogP: 9.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194438  Sterimol/B1: 3.23892  Sterimol/B2: 5.34912  Sterimol/B3: 6.36268
  Sterimol/B4: 9.22817  Sterimol/L: 17.2627 
 
 Surface and Volume Properties
  Accessible surface: 809.191  Positive charged surface: 443.534  Negative charged surface: 355.937  Volume: 525.125
  Hydrophobic surface: 782.482  Hydrophilic surface: 26.709
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.