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PUBCHEM-ZINC03638343

 MMsINC code: MMs03030396
Type: Neutral
Formula: C17H20ClN
SMILES:   Clc1ccc(cc1)CN(C(Cc1ccccc1)C)C
InChI:   InChI=1/C17H20ClN/c1-14(12-15-6-4-3-5-7-15)19(2)13-16-8-10-17(18)11-9-16/h3-11,14H,12-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.807 g/mol  logS: -4.1472  SlogP: 4.66937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157962  Sterimol/B1: 2.02642  Sterimol/B2: 3.02331  Sterimol/B3: 3.96001
  Sterimol/B4: 8.47652  Sterimol/L: 13.8338 
 
 Surface and Volume Properties
  Accessible surface: 509.385  Positive charged surface: 284.794  Negative charged surface: 224.591  Volume: 284
  Hydrophobic surface: 486.094  Hydrophilic surface: 23.291
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03030397
PUBCHEM-ZINC03638343