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PUBCHEM-ZINC06591802

 MMsINC code: MMs03810731
Type: Neutral
Formula: C19H21ClN2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C(/CCCC)\c1ccccc1
InChI:   InChI=1/C19H21ClN2O2/c1-2-3-12-17(15-9-5-4-6-10-15)21-22-19(23)14-24-18-13-8-7-11-16(18)20/h4-11,13H,2-3,12,14H2,1H3,(H,22,23)/b21-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.842 g/mol  logS: -5.88763  SlogP: 4.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341922  Sterimol/B1: 2.29954  Sterimol/B2: 3.838  Sterimol/B3: 4.42769
  Sterimol/B4: 8.01023  Sterimol/L: 19.0516 
 
 Surface and Volume Properties
  Accessible surface: 643.413  Positive charged surface: 362.358  Negative charged surface: 281.056  Volume: 335.375
  Hydrophobic surface: 556.434  Hydrophilic surface: 86.979
 
 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.