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PUBCHEM-ZINC06345119

 MMsINC code: MMs03678615
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCOCC1
InChI:   InChI=1/C22H22ClN3O3/c23-18-7-3-1-6-17(18)21(27)25-20(22(28)26-9-11-29-12-10-26)13-15-14-24-19-8-4-2-5-16(15)19/h1-8,14,20,24H,9-13H2,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -4.74263  SlogP: 3.02117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12604  Sterimol/B1: 2.56141  Sterimol/B2: 4.1394  Sterimol/B3: 5.70904
  Sterimol/B4: 8.02603  Sterimol/L: 14.8735 
 
 Surface and Volume Properties
  Accessible surface: 637.829  Positive charged surface: 383.069  Negative charged surface: 251.125  Volume: 379.375
  Hydrophobic surface: 538.446  Hydrophilic surface: 99.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.