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PUBCHEM-ZINC02929065

 MMsINC code: MMs02961242
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C)c1ccc(cc1NC(=O)CCn1c(cc(C(OCC)=O)c1C)-c1ccccc1)C
InChI:   InChI=1/C25H28N2O4/c1-5-31-25(29)20-16-22(19-9-7-6-8-10-19)27(18(20)3)14-13-24(28)26-21-15-17(2)11-12-23(21)30-4/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.54227  SlogP: 5.25244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533911  Sterimol/B1: 3.37458  Sterimol/B2: 4.38726  Sterimol/B3: 4.6664
  Sterimol/B4: 8.80821  Sterimol/L: 20.3181 
 
 Surface and Volume Properties
  Accessible surface: 754.254  Positive charged surface: 498.444  Negative charged surface: 255.81  Volume: 419.75
  Hydrophobic surface: 647.361  Hydrophilic surface: 106.893
 
 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.