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OTAVA-ZINC01769206

 MMsINC code: MMs02561458
Type: Neutral
Formula: C26H23ClN2O3
SMILES:   Clc1ccccc1COc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)cc1
InChI:   InChI=1/C26H23ClN2O3/c1-3-31-26(30)22-15-28-24-13-8-17(2)14-21(24)25(22)29-19-9-11-20(12-10-19)32-16-18-6-4-5-7-23(18)27/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)=131.991 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: 0.115074  Sterimol/B1: 2.45438  Sterimol/B2: 4.80364  Sterimol/B3: 5.40911
  Sterimol/B4: 13.1894  Sterimol/L: 17.3251 
 
 Surface and Volume Properties
  Accessible surface: 752.28  Positive charged surface: 442.973  Negative charged surface: 306.807  Volume: 423.5
  Hydrophobic surface: 667.294  Hydrophilic surface: 84.986
 
 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.