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COMGENEX-ZINC06832562

 MMsINC code: MMs01211868
Type: Neutral
Formula: C19H25ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NC(C)C
InChI:   InChI=1/C19H25ClN2O3/c1-13(2)21-17(23)16-12-25-19(9-4-3-5-10-19)22(16)18(24)14-7-6-8-15(20)11-14/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.873 g/mol  logS: -4.80488  SlogP: 3.366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155858  Sterimol/B1: 2.42703  Sterimol/B2: 2.89469  Sterimol/B3: 6.00139
  Sterimol/B4: 7.70132  Sterimol/L: 14.0078 
 
 Surface and Volume Properties
  Accessible surface: 550.019  Positive charged surface: 352.557  Negative charged surface: 197.462  Volume: 338.5
  Hydrophobic surface: 479.359  Hydrophilic surface: 70.66
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.