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AURORAFEINCHEMIE-ZINC03957919

 MMsINC code: MMs00459221
Type: Neutral
Formula: C28H25NO4
SMILES:   O(C)c1cc2C=3N(CCc2cc1OC)C(=O)C(Cc1ccccc1)=C(O)C=3c1ccccc1
InChI:   InChI=1/C28H25NO4/c1-32-23-16-20-13-14-29-26(21(20)17-24(23)33-2)25(19-11-7-4-8-12-19)27(30)22(28(29)31)15-18-9-5-3-6-10-18/h3-12,16-17,30H,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.511 g/mol  logS: -6.22621  SlogP: 5.02514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104508  Sterimol/B1: 2.50279  Sterimol/B2: 3.38723  Sterimol/B3: 4.71916
  Sterimol/B4: 9.37257  Sterimol/L: 16.7285 
 
 Surface and Volume Properties
  Accessible surface: 667.122  Positive charged surface: 473.537  Negative charged surface: 193.586  Volume: 421.5
  Hydrophobic surface: 608.211  Hydrophilic surface: 58.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.