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IBS-ZINC05451291

 MMsINC code: MMs01948043
Type: Neutral
Formula: C23H19ClN2O2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCc2ccccc2C)cc1O
InChI:   InChI=1/C23H19ClN2O2/c1-15-4-2-3-5-17(15)14-28-19-10-11-20(22(27)12-19)23-21(13-25-26-23)16-6-8-18(24)9-7-16/h2-13,27H,14H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.87 g/mol  logS: -7.30702  SlogP: 6.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606351  Sterimol/B1: 2.5549  Sterimol/B2: 4.93375  Sterimol/B3: 5.50719
  Sterimol/B4: 7.682  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 660.697  Positive charged surface: 349.133  Negative charged surface: 311.564  Volume: 368.75
  Hydrophobic surface: 535.174  Hydrophilic surface: 125.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.