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PUBCHEM-ZINC03686521

 MMsINC code: MMs03041588
Type: Neutral
Formula: C19H23ClN2
SMILES:   Clc1ccc(cc1)C(N1CCCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H23ClN2/c1-15-3-5-16(6-4-15)19(17-7-9-18(20)10-8-17)22-13-2-11-21-12-14-22/h3-10,19,21H,2,11-14H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.34999  SlogP: 4.12862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205179  Sterimol/B1: 3.53247  Sterimol/B2: 4.4447  Sterimol/B3: 4.55803
  Sterimol/B4: 8.68994  Sterimol/L: 13.3686 
 
 Surface and Volume Properties
  Accessible surface: 557.352  Positive charged surface: 355.666  Negative charged surface: 201.685  Volume: 319.625
  Hydrophobic surface: 529.224  Hydrophilic surface: 28.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03041589
PUBCHEM-ZINC03686521