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PUBCHEM-ZINC02539437

 MMsINC code: MMs02896425
Type: Neutral
Formula: C34H20
SMILES:   c12c(cc3c(c1)cccc3)c(c1c(cccc1)c2C#Cc1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C34H20/c1-3-11-25(12-4-1)19-21-31-29-17-9-10-18-30(29)32(22-20-26-13-5-2-6-14-26)34-24-28-16-8-7-15-27(28)23-33(31)34/h1-18,23-24H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.534 g/mol  logS: -12.3579  SlogP: 7.94582  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37957e-06  Sterimol/B1: 2.10473  Sterimol/B2: 2.10703  Sterimol/B3: 5.89263
  Sterimol/B4: 8.64598  Sterimol/L: 21.6249 
 
 Surface and Volume Properties
  Accessible surface: 763.486  Positive charged surface: 328.798  Negative charged surface: 401.474  Volume: 447.625
  Hydrophobic surface: 763.486  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.