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PUBCHEM-ZINC02929212

 MMsINC code: MMs02961273
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(CC)c1ccccc1NC(=O)CCn1c(cc(C(OCC)=O)c1C)-c1ccccc1
InChI:   InChI=1/C25H28N2O4/c1-4-30-23-14-10-9-13-21(23)26-24(28)15-16-27-18(3)20(25(29)31-5-2)17-22(27)19-11-7-6-8-12-19/h6-14,17H,4-5,15-16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.39556  SlogP: 5.33412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119578  Sterimol/B1: 2.07295  Sterimol/B2: 4.52434  Sterimol/B3: 7.76043
  Sterimol/B4: 8.85738  Sterimol/L: 19.8707 
 
 Surface and Volume Properties
  Accessible surface: 757.194  Positive charged surface: 487.354  Negative charged surface: 269.839  Volume: 419.25
  Hydrophobic surface: 634.167  Hydrophilic surface: 123.027
 
 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.