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ASINEX-ZINC04714237

 MMsINC code: MMs00363827
Type: Neutral
Formula: C17H17BrN2O2
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCCN(C)C)C(=O)c3ccc2
InChI:   InChI=1/C17H17BrN2O2/c1-19(2)9-4-10-20-16(21)12-6-3-5-11-14(18)8-7-13(15(11)12)17(20)22/h3,5-8H,4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=56.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.239 g/mol  logS: -5.00266  SlogP: 3.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053949  Sterimol/B1: 2.39749  Sterimol/B2: 3.78547  Sterimol/B3: 4.76626
  Sterimol/B4: 6.00421  Sterimol/L: 16.7725 
 
 Surface and Volume Properties
  Accessible surface: 546.165  Positive charged surface: 325.266  Negative charged surface: 210.542  Volume: 307
  Hydrophobic surface: 484.502  Hydrophilic surface: 61.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00363828
ASINEX-ZINC04714237