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NANOSIN-ZINC02029295

 MMsINC code: MMs02201913
Type: Neutral
Formula: C32H23O+
SMILES:   [o+]1c(cc(cc1\C=C\c1cc2Cc3c(-c2cc1)cccc3)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C32H23O/c1-3-9-24(10-4-1)27-21-29(33-32(22-27)25-11-5-2-6-12-25)17-15-23-16-18-31-28(19-23)20-26-13-7-8-14-30(26)31/h1-19,21-22H,20H2/q+1/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.535 g/mol  logS: -11.3768  SlogP: 8.63627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00101269  Sterimol/B1: 2.37516  Sterimol/B2: 2.38193  Sterimol/B3: 2.95398
  Sterimol/B4: 11.8721  Sterimol/L: 21.5211 
 
 Surface and Volume Properties
  Accessible surface: 754.899  Positive charged surface: 363.339  Negative charged surface: 362.757  Volume: 437.375
  Hydrophobic surface: 738.947  Hydrophilic surface: 15.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.