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PUBCHEM-ZINC05913460

 MMsINC code: MMs03442061
Type: Neutral
Formula: C21H18Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1/C(=N/NC(=O)COc1cc2c(cc1)cccc2)/CC
InChI:   InChI=1/C21H18Cl2N2O2/c1-2-20(18-10-8-16(22)12-19(18)23)24-25-21(26)13-27-17-9-7-14-5-3-4-6-15(14)11-17/h3-12H,2,13H2,1H3,(H,25,26)/b24-20-

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Potential Energy
Epot(MMFF94)=116.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.293 g/mol  logS: -7.46936  SlogP: 5.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031158  Sterimol/B1: 2.10777  Sterimol/B2: 2.90393  Sterimol/B3: 5.56417
  Sterimol/B4: 9.28318  Sterimol/L: 18.5549 
 
 Surface and Volume Properties
  Accessible surface: 682.463  Positive charged surface: 322.315  Negative charged surface: 349.85  Volume: 364.25
  Hydrophobic surface: 599.65  Hydrophilic surface: 82.813
 
 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.