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NIH-ZINC04058042

 MMsINC code: MMs02530003
Type: Neutral
Formula: C27H33N3O6
SMILES:   O1CCN(CC1)c1cc(OCC)c(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)cc1OC
C
InChI:   InChI=1/C27H33N3O6/c1-3-34-24-16-23(30-11-13-33-14-12-30)25(35-4-2)15-22(24)29-26(31)18-36-27(32)10-9-19-17-28-21-8-6-5-7-20(19)21/h5-8,15-17,28H,3-4,9-14,18H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.576 g/mol  logS: -4.9704  SlogP: 3.91637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503348  Sterimol/B1: 2.01894  Sterimol/B2: 3.66077  Sterimol/B3: 5.66924
  Sterimol/B4: 11.9237  Sterimol/L: 22.7834 
 
 Surface and Volume Properties
  Accessible surface: 878.131  Positive charged surface: 643.263  Negative charged surface: 229.77  Volume: 476.625
  Hydrophobic surface: 675.143  Hydrophilic surface: 202.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.