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CHEMBRIDGE-ZINC02494198

 MMsINC code: MMs00711132
Type: Neutral
Formula: C17H23BrN2O
SMILES:   Brc1ccc(OCCCCCCc2c(n[nH]c2C)C)cc1
InChI:   InChI=1/C17H23BrN2O/c1-13-17(14(2)20-19-13)7-5-3-4-6-12-21-16-10-8-15(18)9-11-16/h8-11H,3-7,12H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=45.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.288 g/mol  logS: -4.85182  SlogP: 4.97091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054196  Sterimol/B1: 2.1673  Sterimol/B2: 3.64559  Sterimol/B3: 4.23009
  Sterimol/B4: 7.18488  Sterimol/L: 19.8349 
 
 Surface and Volume Properties
  Accessible surface: 621.293  Positive charged surface: 368.943  Negative charged surface: 252.35  Volume: 321.5
  Hydrophobic surface: 549.702  Hydrophilic surface: 71.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.