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ASINEX-ZINC04882250

 MMsINC code: MMs00393032
Type: Neutral
Formula: C17H18BrN3O3
SMILES:   Brc1ccccc1NC(=O)CN1CCN(CC1)C(=O)c1occc1
InChI:   InChI=1/C17H18BrN3O3/c18-13-4-1-2-5-14(13)19-16(22)12-20-7-9-21(10-8-20)17(23)15-6-3-11-24-15/h1-6,11H,7-10,12H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=122.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.253 g/mol  logS: -4.31014  SlogP: 2.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416067  Sterimol/B1: 2.30561  Sterimol/B2: 2.45379  Sterimol/B3: 5.00418
  Sterimol/B4: 5.86294  Sterimol/L: 19.0908 
 
 Surface and Volume Properties
  Accessible surface: 601.966  Positive charged surface: 340.346  Negative charged surface: 261.62  Volume: 325
  Hydrophobic surface: 539.773  Hydrophilic surface: 62.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00393033
ASINEX-ZINC04882250