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OTAVA-ZINC01777777

 MMsINC code: MMs02562184
Type: Neutral
Formula: C26H23ClN2O3
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)cc1
InChI:   InChI=1/C26H23ClN2O3/c1-3-31-26(30)23-15-28-24-13-4-17(2)14-22(24)25(23)29-20-9-11-21(12-10-20)32-16-18-5-7-19(27)8-6-18/h4-15H,3,16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.934 g/mol  logS: -7.32917  SlogP: 6.96232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862631  Sterimol/B1: 2.45725  Sterimol/B2: 3.5833  Sterimol/B3: 5.43565
  Sterimol/B4: 13.184  Sterimol/L: 18.5412 
 
 Surface and Volume Properties
  Accessible surface: 761.486  Positive charged surface: 454.145  Negative charged surface: 304.76  Volume: 424.375
  Hydrophobic surface: 671.92  Hydrophilic surface: 89.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.