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PUBCHEM-ZINC06755708

 MMsINC code: MMs03851832
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN(C(=O)CC)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C19H19ClN2O2/c1-3-19(23)22-18(14-6-10-16(24-2)11-7-14)12-17(21-22)13-4-8-15(20)9-5-13/h4-11,18H,3,12H2,1-2H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.75552  SlogP: 4.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159322  Sterimol/B1: 2.29334  Sterimol/B2: 3.47605  Sterimol/B3: 4.79445
  Sterimol/B4: 9.42717  Sterimol/L: 16.7982 
 
 Surface and Volume Properties
  Accessible surface: 607.152  Positive charged surface: 366.998  Negative charged surface: 240.154  Volume: 326.875
  Hydrophobic surface: 544.059  Hydrophilic surface: 63.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.