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CHEMBRIDGE-ZINC05027709

MMsINC code: MMs00828679

Type: Neutral
Formula: C23H24ClNO2
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1)CNC(C)c1ccccc1
InChI:   InChI=1/C23H24ClNO2/c1-17(20-11-7-4-8-12-20)25-15-19-13-21(24)23(22(14-19)26-2)27-16-18-9-5-3-6-10-18/h3-14,17,25H,15-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.903 g/mol  logS: -5.82344  SlogP: 6.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637863  Sterimol/B1: 2.73609  Sterimol/B2: 3.1695  Sterimol/B3: 5.50966
  Sterimol/B4: 7.6633  Sterimol/L: 20.0415 
 
 Surface and Volume Properties
  Accessible surface: 694.279  Positive charged surface: 411.747  Negative charged surface: 282.531  Volume: 380.75
  Hydrophobic surface: 646.453  Hydrophilic surface: 47.826
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00828680
CHEMBRIDGE-ZINC05027709