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ASINEX-ZINC04559965

 MMsINC code: MMs00352399
Type: Neutral
Formula: C14H18Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N1CCN(CC1)C)C
InChI:   InChI=1/C14H18Cl2N2O2/c1-10(14(19)18-7-5-17(2)6-8-18)20-13-4-3-11(15)9-12(13)16/h3-4,9-10H,5-8H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.216 g/mol  logS: -3.34436  SlogP: 2.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540341  Sterimol/B1: 2.32286  Sterimol/B2: 3.4691  Sterimol/B3: 4.88858
  Sterimol/B4: 5.48452  Sterimol/L: 16.8215 
 
 Surface and Volume Properties
  Accessible surface: 537.098  Positive charged surface: 316.435  Negative charged surface: 220.663  Volume: 285.125
  Hydrophobic surface: 483.728  Hydrophilic surface: 53.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00352400
ASINEX-ZINC04559965