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PUBCHEM-ZINC06591918

 MMsINC code: MMs03810790
Type: Neutral
Formula: C20H23ClN2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C(/CCCCC)\c1ccccc1
InChI:   InChI=1/C20H23ClN2O2/c1-2-3-5-13-18(16-10-6-4-7-11-16)22-23-20(24)15-25-19-14-9-8-12-17(19)21/h4,6-12,14H,2-3,5,13,15H2,1H3,(H,23,24)/b22-18-

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Potential Energy
Epot(MMFF94)=113.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.869 g/mol  logS: -6.40285  SlogP: 4.8196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306255  Sterimol/B1: 2.68641  Sterimol/B2: 3.97786  Sterimol/B3: 3.98024
  Sterimol/B4: 8.32015  Sterimol/L: 20.2377 
 
 Surface and Volume Properties
  Accessible surface: 676.131  Positive charged surface: 388.992  Negative charged surface: 287.139  Volume: 353
  Hydrophobic surface: 587.468  Hydrophilic surface: 88.663
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.