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IBS-ZINC01775634

 MMsINC code: MMs01774134
Type: Neutral
Formula: C28H25ClN2O5
SMILES:   Clc1ccccc1COc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OCC)=O)cc1
InChI:   InChI=1/C28H25ClN2O5/c1-3-34-27(32)18-9-14-25-22(15-18)26(23(16-30-25)28(33)35-4-2)31-20-10-12-21(13-11-20)36-17-19-7-5-6-8-24(19)29/h5-16H,3-4,17H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.97 g/mol  logS: -7.56419  SlogP: 6.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106188  Sterimol/B1: 2.46948  Sterimol/B2: 4.98768  Sterimol/B3: 5.18344
  Sterimol/B4: 15.7779  Sterimol/L: 18.9907 
 
 Surface and Volume Properties
  Accessible surface: 843.581  Positive charged surface: 516.787  Negative charged surface: 323.821  Volume: 469
  Hydrophobic surface: 694.401  Hydrophilic surface: 149.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.