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PHARMEK-ZINC01753909

 MMsINC code: MMs02621654
Type: Neutral
Formula: C31H26NO+
SMILES:   [o+]1c2c(cccc2)c(\C=C/c2ccc(NCc3ccccc3)cc2)c(C)c1-c1ccccc1
InChI:   InChI=1/C31H26NO/c1-23-28(29-14-8-9-15-30(29)33-31(23)26-12-6-3-7-13-26)21-18-24-16-19-27(20-17-24)32-22-25-10-4-2-5-11-25/h2-21,32H,22H2,1H3/q+1/b21-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.555 g/mol  logS: -10.0986  SlogP: 8.73822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154973  Sterimol/B1: 2.31364  Sterimol/B2: 5.54813  Sterimol/B3: 6.99731
  Sterimol/B4: 7.5228  Sterimol/L: 18.3958 
 
 Surface and Volume Properties
  Accessible surface: 723.331  Positive charged surface: 430.093  Negative charged surface: 288.597  Volume: 442
  Hydrophobic surface: 695.394  Hydrophilic surface: 27.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.