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CHEMBRIDGE-ZINC04987329

 MMsINC code: MMs00820325
Type: Neutral
Formula: C20H24ClNO
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CCCCC2CC)cc1
InChI:   InChI=1/C20H24ClNO/c1-2-18-7-3-4-13-22(18)15-16-6-5-8-20(14-16)23-19-11-9-17(21)10-12-19/h5-6,8-12,14,18H,2-4,7,13,15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.871 g/mol  logS: -5.05646  SlogP: 6.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529298  Sterimol/B1: 2.50506  Sterimol/B2: 3.12811  Sterimol/B3: 3.91778
  Sterimol/B4: 6.45007  Sterimol/L: 18.4135 
 
 Surface and Volume Properties
  Accessible surface: 606.412  Positive charged surface: 367.021  Negative charged surface: 239.392  Volume: 333.75
  Hydrophobic surface: 578.446  Hydrophilic surface: 27.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00820326
CHEMBRIDGE-ZINC04987329