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IFLAB-ZINC05256125

 MMsINC code: MMs02085811
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1cccc(OC)c1OC
InChI:   InChI=1/C22H22ClN3O3/c1-28-19-7-3-5-17(21(19)29-2)24-22(27)26-14-13-25-12-4-6-18(25)20(26)15-8-10-16(23)11-9-15/h3-12,20H,13-14H2,1-2H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -4.33204  SlogP: 5.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837109  Sterimol/B1: 3.80936  Sterimol/B2: 4.06903  Sterimol/B3: 5.22411
  Sterimol/B4: 7.48286  Sterimol/L: 17.0032 
 
 Surface and Volume Properties
  Accessible surface: 652.744  Positive charged surface: 426.566  Negative charged surface: 226.178  Volume: 380.375
  Hydrophobic surface: 603.879  Hydrophilic surface: 48.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.