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PUBCHEM-ZINC01843060

 MMsINC code: MMs02822406
Type: Neutral
Formula: C20H26ClNO
SMILES:   Clc1ccc(cc1)C(OCCN(CC)CC)(C)c1ccccc1
InChI:   InChI=1/C20H26ClNO/c1-4-22(5-2)15-16-23-20(3,17-9-7-6-8-10-17)18-11-13-19(21)14-12-18/h6-14H,4-5,15-16H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.887 g/mol  logS: -4.88279  SlogP: 5.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246885  Sterimol/B1: 2.50614  Sterimol/B2: 5.89182  Sterimol/B3: 6.24088
  Sterimol/B4: 6.83083  Sterimol/L: 12.7872 
 
 Surface and Volume Properties
  Accessible surface: 598.827  Positive charged surface: 348.131  Negative charged surface: 250.696  Volume: 345.375
  Hydrophobic surface: 542.346  Hydrophilic surface: 56.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02822407
PUBCHEM-ZINC01843060