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PUBCHEM-ZINC05976918

 MMsINC code: MMs03472336
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H26N2O4/c1-15(2)11-12-29-18-9-7-16(8-10-18)22(26)25-21(23(27)28)13-17-14-24-20-6-4-3-5-19(17)20/h3-10,14-15,21,24H,11-13H2,1-2H3,(H,25,26)(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.25592  SlogP: 4.01847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703523  Sterimol/B1: 2.36859  Sterimol/B2: 5.97421  Sterimol/B3: 6.08268
  Sterimol/B4: 6.50891  Sterimol/L: 19.6597 
 
 Surface and Volume Properties
  Accessible surface: 701.363  Positive charged surface: 431.139  Negative charged surface: 267.374  Volume: 390.375
  Hydrophobic surface: 498.479  Hydrophilic surface: 202.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03472337
PUBCHEM-ZINC05976918