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PUBCHEM-ZINC01343488

 MMsINC code: MMs02798119
Type: Neutral
Formula: C17H22BrN3O3
SMILES:   Brc1ccc(NC(=O)N2CCCC2C(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C17H22BrN3O3/c18-12-5-7-13(8-6-12)20-17(23)21-9-1-4-15(21)16(22)19-11-14-3-2-10-24-14/h5-8,14-15H,1-4,9-11H2,(H,19,22)(H,20,23)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.285 g/mol  logS: -3.83256  SlogP: 2.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451231  Sterimol/B1: 2.26684  Sterimol/B2: 4.14858  Sterimol/B3: 5.06266
  Sterimol/B4: 7.8452  Sterimol/L: 17.4442 
 
 Surface and Volume Properties
  Accessible surface: 637.135  Positive charged surface: 409.742  Negative charged surface: 227.392  Volume: 338.25
  Hydrophobic surface: 572.664  Hydrophilic surface: 64.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.