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ENAMINE-ZINC06938330

MMsINC code: MMs01714141

Type: Neutral
Formula: C20H22ClNO2
SMILES:   Clc1ccc(cc1)C1(CCCC1)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C20H22ClNO2/c1-24-18-7-3-2-6-15(18)14-22-19(23)20(12-4-5-13-20)16-8-10-17(21)11-9-16/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.854 g/mol  logS: -5.47699  SlogP: 4.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113597  Sterimol/B1: 3.36377  Sterimol/B2: 3.89175  Sterimol/B3: 5.06171
  Sterimol/B4: 7.17335  Sterimol/L: 13.8322 
 
 Surface and Volume Properties
  Accessible surface: 571.114  Positive charged surface: 334.239  Negative charged surface: 236.875  Volume: 334.875
  Hydrophobic surface: 539.544  Hydrophilic surface: 31.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.