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CHEMBRIDGE-ZINC00752254

 MMsINC code: MMs00642794
Type: Neutral
Formula: C15H16BrClN2O
SMILES:   Brc1oc(cc1)CN1CCN(CC1)c1ccccc1Cl
InChI:   InChI=1/C15H16BrClN2O/c16-15-6-5-12(20-15)11-18-7-9-19(10-8-18)14-4-2-1-3-13(14)17/h1-6H,7-11H2

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Potential Energy
Epot(MMFF94)=122.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.663 g/mol  logS: -5.01443  SlogP: 4.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109729  Sterimol/B1: 2.41663  Sterimol/B2: 3.4651  Sterimol/B3: 5.3773
  Sterimol/B4: 5.57588  Sterimol/L: 15.6961 
 
 Surface and Volume Properties
  Accessible surface: 551.97  Positive charged surface: 277.358  Negative charged surface: 274.611  Volume: 294.25
  Hydrophobic surface: 528.421  Hydrophilic surface: 23.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00642795
CHEMBRIDGE-ZINC00752254