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ASINEX-ZINC02863445

 MMsINC code: MMs00279676
Type: Neutral
Formula: C17H21BrN2O2
SMILES:   Brc1c(n(nc1C)CC(O)COc1cc2CCCc2cc1)C
InChI:   InChI=1/C17H21BrN2O2/c1-11-17(18)12(2)20(19-11)9-15(21)10-22-16-7-6-13-4-3-5-14(13)8-16/h6-8,15,21H,3-5,9-10H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.271 g/mol  logS: -4.4353  SlogP: 3.45738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056681  Sterimol/B1: 2.50815  Sterimol/B2: 3.78875  Sterimol/B3: 3.96333
  Sterimol/B4: 6.16692  Sterimol/L: 18.5347 
 
 Surface and Volume Properties
  Accessible surface: 602.643  Positive charged surface: 362.278  Negative charged surface: 240.365  Volume: 322.5
  Hydrophobic surface: 539.163  Hydrophilic surface: 63.48
 
 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: no related molecules available.