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PUBCHEM-ZINC03629179

 MMsINC code: MMs03026890
Type: Neutral
Formula: C25H24N2O3
SMILES:   O=C1NC(=O)N(COCc2ccccc2)C(Cc2c3c(ccc2)cccc3)=C1CC
InChI:   InChI=1/C25H24N2O3/c1-2-21-23(15-20-13-8-12-19-11-6-7-14-22(19)20)27(25(29)26-24(21)28)17-30-16-18-9-4-3-5-10-18/h3-14H,2,15-17H2,1H3,(H,26,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.46132  SlogP: 5.03887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156608  Sterimol/B1: 2.29988  Sterimol/B2: 3.26608  Sterimol/B3: 6.40411
  Sterimol/B4: 8.96481  Sterimol/L: 16.1018 
 
 Surface and Volume Properties
  Accessible surface: 636.221  Positive charged surface: 360.876  Negative charged surface: 267.238  Volume: 386.25
  Hydrophobic surface: 511.163  Hydrophilic surface: 125.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.