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CHEMBRIDGE-ZINC04177203

 MMsINC code: MMs00764714
Type: Neutral
Formula: C21H25BrN2O2
SMILES:   Brc1cc(CN2CC(CCC2)C(=O)N(Cc2ccccc2)C)c(O)cc1
InChI:   InChI=1/C21H25BrN2O2/c1-23(13-16-6-3-2-4-7-16)21(26)17-8-5-11-24(14-17)15-18-12-19(22)9-10-20(18)25/h2-4,6-7,9-10,12,17,25H,5,8,11,13-15H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=87.0871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.347 g/mol  logS: -4.12811  SlogP: 4.5581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763468  Sterimol/B1: 2.79795  Sterimol/B2: 3.03229  Sterimol/B3: 4.74385
  Sterimol/B4: 7.83697  Sterimol/L: 17.3839 
 
 Surface and Volume Properties
  Accessible surface: 648.639  Positive charged surface: 391.534  Negative charged surface: 257.105  Volume: 373.625
  Hydrophobic surface: 582.189  Hydrophilic surface: 66.45
 
 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


MMs00764715
CHEMBRIDGE-ZINC04177203