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PUBCHEM-ZINC03688666

 MMsINC code: MMs03042685
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN
InChI:   InChI=1/C23H28N2O4/c1-3-28-20-11-9-15(14-21(20)29-4-2)22-17(7-5-6-12-24)18-13-16(23(26)27)8-10-19(18)25-22/h8-11,13-14,25H,3-7,12,24H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.92447  SlogP: 4.61187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152502  Sterimol/B1: 2.59179  Sterimol/B2: 6.44278  Sterimol/B3: 6.62337
  Sterimol/B4: 6.737  Sterimol/L: 18.6644 
 
 Surface and Volume Properties
  Accessible surface: 729.055  Positive charged surface: 517.162  Negative charged surface: 207.962  Volume: 395.875
  Hydrophobic surface: 487.279  Hydrophilic surface: 241.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.