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PUBCHEM-ZINC03641600

 MMsINC code: MMs03031394
Type: Neutral
Formula: C20H24ClNO2
SMILES:   Clc1ccc(cc1)C1CCN(CC1)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H24ClNO2/c1-23-19-8-3-15(13-20(19)24-2)14-22-11-9-17(10-12-22)16-4-6-18(21)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.87 g/mol  logS: -4.34769  SlogP: 5.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141674  Sterimol/B1: 2.10407  Sterimol/B2: 3.76977  Sterimol/B3: 5.42392
  Sterimol/B4: 7.41547  Sterimol/L: 17.7849 
 
 Surface and Volume Properties
  Accessible surface: 626.441  Positive charged surface: 437.5  Negative charged surface: 188.942  Volume: 341.375
  Hydrophobic surface: 601.301  Hydrophilic surface: 25.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03031395
PUBCHEM-ZINC03641600