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IBS-ZINC05561735

 MMsINC code: MMs01956050
Type: Neutral
Formula: C18H17BrN2O
SMILES:   Brc1cc2C3N(N=C(C3)c3ccccc3)C(Oc2cc1)CC
InChI:   InChI=1/C18H17BrN2O/c1-2-18-21-16(14-10-13(19)8-9-17(14)22-18)11-15(20-21)12-6-4-3-5-7-12/h3-10,16,18H,2,11H2,1H3/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=81.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.251 g/mol  logS: -5.05541  SlogP: 4.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731273  Sterimol/B1: 2.33827  Sterimol/B2: 3.04184  Sterimol/B3: 3.83623
  Sterimol/B4: 10.2558  Sterimol/L: 14.266 
 
 Surface and Volume Properties
  Accessible surface: 563.157  Positive charged surface: 298.403  Negative charged surface: 264.754  Volume: 310.75
  Hydrophobic surface: 510.354  Hydrophilic surface: 52.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.