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COMGENEX-ZINC06687750

 MMsINC code: MMs01182183
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-/m1/s1

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Potential Energy
Epot(MMFF94)=63.771 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: 0.0980484  Sterimol/B1: 3.16452  Sterimol/B2: 4.66777  Sterimol/B3: 5.63548
  Sterimol/B4: 6.3324  Sterimol/L: 15.5744 
 
 Surface and Volume Properties
  Accessible surface: 587.49  Positive charged surface: 358.58  Negative charged surface: 228.91  Volume: 315
  Hydrophobic surface: 518.817  Hydrophilic surface: 68.673
 
 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


MMs01182184
COMGENEX-ZINC06687750