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CHEMDIV-ZINC05055177

 MMsINC code: MMs00984194
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1cc(OC)c(NC(=O)Cn2ncc3c2-c2c(OC3)cccc2)cc1C
InChI:   InChI=1/C20H18ClN3O3/c1-12-7-16(18(26-2)8-15(12)21)23-19(25)10-24-20-13(9-22-24)11-27-17-6-4-3-5-14(17)20/h3-9H,10-11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -5.22446  SlogP: 4.58442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15139  Sterimol/B1: 2.31185  Sterimol/B2: 2.31286  Sterimol/B3: 6.19759
  Sterimol/B4: 7.76343  Sterimol/L: 15.0923 
 
 Surface and Volume Properties
  Accessible surface: 622.403  Positive charged surface: 403.515  Negative charged surface: 218.888  Volume: 345.25
  Hydrophobic surface: 536.187  Hydrophilic surface: 86.216
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.