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VITASM-ZINC04673214

 MMsINC code: MMs03954804
Type: Neutral
Formula: C22H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1ccccc1\C=C(\C(=O)NC1CCCC1)/C#N
InChI:   InChI=1/C22H20Cl2N2O2/c23-18-10-9-16(20(24)12-18)14-28-21-8-4-1-5-15(21)11-17(13-25)22(27)26-19-6-2-3-7-19/h1,4-5,8-12,19H,2-3,6-7,14H2,(H,26,27)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.32 g/mol  logS: -6.66657  SlogP: 5.80458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030333  Sterimol/B1: 2.48867  Sterimol/B2: 3.17215  Sterimol/B3: 3.63906
  Sterimol/B4: 11.7987  Sterimol/L: 18.166 
 
 Surface and Volume Properties
  Accessible surface: 688.773  Positive charged surface: 337.105  Negative charged surface: 351.668  Volume: 380.75
  Hydrophobic surface: 597.031  Hydrophilic surface: 91.742
 
 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.