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PUBCHEM-ZINC03724337

 MMsINC code: MMs03057440
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C19H23ClN2O2/c1-23-16-6-7-18(24-2)17(13-16)19(22-10-8-21-9-11-22)14-4-3-5-15(20)12-14/h3-7,12-13,19,21H,8-11H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.77506  SlogP: 3.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31602  Sterimol/B1: 3.07944  Sterimol/B2: 4.41917  Sterimol/B3: 5.969
  Sterimol/B4: 8.72788  Sterimol/L: 12.4401 
 
 Surface and Volume Properties
  Accessible surface: 591.697  Positive charged surface: 427.919  Negative charged surface: 163.777  Volume: 334.125
  Hydrophobic surface: 547.755  Hydrophilic surface: 43.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057441
PUBCHEM-ZINC03724337