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PUBCHEM-ZINC05666419

 MMsINC code: MMs03340295
Type: Neutral
Formula: C18H17BrN2O
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC2CC)cccc1
InChI:   InChI=1/C18H17BrN2O/c1-2-18-21-16(14-5-3-4-6-17(14)22-18)11-15(20-21)12-7-9-13(19)10-8-12/h3-10,16,18H,2,11H2,1H3/t16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.251 g/mol  logS: -5.05541  SlogP: 4.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617953  Sterimol/B1: 2.46062  Sterimol/B2: 3.03875  Sterimol/B3: 3.78441
  Sterimol/B4: 9.62841  Sterimol/L: 15.8551 
 
 Surface and Volume Properties
  Accessible surface: 558.824  Positive charged surface: 307.283  Negative charged surface: 251.542  Volume: 309.875
  Hydrophobic surface: 519.207  Hydrophilic surface: 39.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.