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PUBCHEM-ZINC01998004

 MMsINC code: MMs02840568
Type: Neutral
Formula: C20H24ClNO
SMILES:   Clc1c2c(CCCC2N(CCc2ccccc2)C)c(OC)cc1
InChI:   InChI=1/C20H24ClNO/c1-22(14-13-15-7-4-3-5-8-15)18-10-6-9-16-19(23-2)12-11-17(21)20(16)18/h3-5,7-8,11-12,18H,6,9-10,13-14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.871 g/mol  logS: -4.45778  SlogP: 4.99594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207659  Sterimol/B1: 2.22271  Sterimol/B2: 4.19598  Sterimol/B3: 5.12955
  Sterimol/B4: 8.65717  Sterimol/L: 14.0314 
 
 Surface and Volume Properties
  Accessible surface: 572.828  Positive charged surface: 387.705  Negative charged surface: 185.122  Volume: 334
  Hydrophobic surface: 570.126  Hydrophilic surface: 2.702
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02840569
PUBCHEM-ZINC01998004