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KEYORGANICS-ZINC01385101

 MMsINC code: MMs02095713
Type: Neutral
Formula: C24H19ClN2O2
SMILES:   Clc1ccc(-n2ncc(c2)C(=O)c2ccccc2OCc2cc(ccc2)C)cc1
InChI:   InChI=1/C24H19ClN2O2/c1-17-5-4-6-18(13-17)16-29-23-8-3-2-7-22(23)24(28)19-14-26-27(15-19)21-11-9-20(25)10-12-21/h2-15H,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.881 g/mol  logS: -6.63809  SlogP: 5.91052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135617  Sterimol/B1: 2.27275  Sterimol/B2: 2.84781  Sterimol/B3: 5.45464
  Sterimol/B4: 11.8926  Sterimol/L: 16.1355 
 
 Surface and Volume Properties
  Accessible surface: 691.958  Positive charged surface: 338.227  Negative charged surface: 353.73  Volume: 383.5
  Hydrophobic surface: 625.316  Hydrophilic surface: 66.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.