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NCID-ZINC05028893

 MMsINC code: MMs02429825
Type: Neutral
Formula: C23H27N3O6
SMILES:   O(C(=O)CNC(=O)C(NC(=O)CNC(OCc1ccccc1)=O)Cc1ccccc1)CC
InChI:   InChI=1/C23H27N3O6/c1-2-31-21(28)15-24-22(29)19(13-17-9-5-3-6-10-17)26-20(27)14-25-23(30)32-16-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,24,29)(H,25,30)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.484 g/mol  logS: -4.51772  SlogP: 1.58597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385893  Sterimol/B1: 3.04494  Sterimol/B2: 3.59765  Sterimol/B3: 4.641
  Sterimol/B4: 6.92415  Sterimol/L: 24.6819 
 
 Surface and Volume Properties
  Accessible surface: 783.933  Positive charged surface: 507.673  Negative charged surface: 276.26  Volume: 421.375
  Hydrophobic surface: 583.292  Hydrophilic surface: 200.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.