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PUBCHEM-ZINC03686958

 MMsINC code: MMs03041738
Type: Neutral
Formula: C19H20Cl2N2O
SMILES:   Clc1ccc(Cl)cc1-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C19H20Cl2N2O/c1-24-13-6-8-18-15(11-13)14(4-2-3-9-22)19(23-18)16-10-12(20)5-7-17(16)21/h5-8,10-11,23H,2-4,9,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.288 g/mol  logS: -5.71885  SlogP: 5.43167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102299  Sterimol/B1: 4.70125  Sterimol/B2: 4.74883  Sterimol/B3: 5.6908
  Sterimol/B4: 6.38629  Sterimol/L: 15.3322 
 
 Surface and Volume Properties
  Accessible surface: 622.035  Positive charged surface: 373.114  Negative charged surface: 245.19  Volume: 339
  Hydrophobic surface: 521.959  Hydrophilic surface: 100.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03041739
PUBCHEM-ZINC03686958