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ENAMINE-ZINC02644834

 MMsINC code: MMs01271375
Type: Neutral
Formula: C20H24ClNO2
SMILES:   Clc1ccc(cc1)C(C(C)C)C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C20H24ClNO2/c1-14(2)19(16-6-8-17(21)9-7-16)20(23)22-13-12-15-4-10-18(24-3)11-5-15/h4-11,14,19H,12-13H2,1-3H3,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.87 g/mol  logS: -5.43873  SlogP: 4.44707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703538  Sterimol/B1: 2.26426  Sterimol/B2: 3.64364  Sterimol/B3: 4.23694
  Sterimol/B4: 8.542  Sterimol/L: 19.3077 
 
 Surface and Volume Properties
  Accessible surface: 637.585  Positive charged surface: 386.385  Negative charged surface: 251.2  Volume: 346.875
  Hydrophobic surface: 561.521  Hydrophilic surface: 76.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.