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COMGENEX-ZINC06687749

 MMsINC code: MMs01182181
Type: Neutral
Formula: C16H19Cl2N3O
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CNCC1OCCC1
InChI:   InChI=1/C16H19Cl2N3O/c17-14-4-3-12(8-15(14)18)11-21-6-5-20-16(21)10-19-9-13-2-1-7-22-13/h3-6,8,13,19H,1-2,7,9-11H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.254 g/mol  logS: -3.38693  SlogP: 4.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568397  Sterimol/B1: 2.8897  Sterimol/B2: 4.18781  Sterimol/B3: 5.9379
  Sterimol/B4: 5.97298  Sterimol/L: 16.1703 
 
 Surface and Volume Properties
  Accessible surface: 590.348  Positive charged surface: 358.958  Negative charged surface: 231.39  Volume: 313.875
  Hydrophobic surface: 516.5  Hydrophilic surface: 73.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01182182
COMGENEX-ZINC06687749