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PUBCHEM-ZINC05544068

 MMsINC code: MMs03302997
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C)c1cc(OC)ccc1\C=C\1/N=C(N(C/1=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-17-9-12-20(13-10-17)27-24(18-7-5-4-6-8-18)26-22(25(27)28)15-19-11-14-21(29-2)16-23(19)30-3/h4-16H,1-3H3/b22-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.79375  SlogP: 4.84672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645636  Sterimol/B1: 2.38802  Sterimol/B2: 3.27445  Sterimol/B3: 4.35198
  Sterimol/B4: 10.438  Sterimol/L: 16.1388 
 
 Surface and Volume Properties
  Accessible surface: 687.366  Positive charged surface: 464.668  Negative charged surface: 222.698  Volume: 390.25
  Hydrophobic surface: 637.906  Hydrophilic surface: 49.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.