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PHARMEK-ZINC01840510

 MMsINC code: MMs02622962
Type: Neutral
Formula: C21H22Cl2N2O2
SMILES:   Clc1cc(Cl)cc(\C=C\C(=O)Nc2ccccc2N2CCCCC2)c1OC
InChI:   InChI=1/C21H22Cl2N2O2/c1-27-21-15(13-16(22)14-17(21)23)9-10-20(26)24-18-7-3-4-8-19(18)25-11-5-2-6-12-25/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,24,26)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.325 g/mol  logS: -6.06121  SlogP: 5.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692247  Sterimol/B1: 2.51496  Sterimol/B2: 4.61535  Sterimol/B3: 5.09496
  Sterimol/B4: 7.88653  Sterimol/L: 17.0897 
 
 Surface and Volume Properties
  Accessible surface: 676.148  Positive charged surface: 386.174  Negative charged surface: 289.974  Volume: 374.625
  Hydrophobic surface: 622.674  Hydrophilic surface: 53.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.