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PUBCHEM-ZINC02805871

MMsINC code: MMs02931207

Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C18H19BrN2O2/c1-13(2)12-23-17-8-6-14(7-9-17)11-20-21-18(22)15-4-3-5-16(19)10-15/h3-11,13H,12H2,1-2H3,(H,21,22)/b20-11+

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Potential Energy
Epot(MMFF94)=87.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -5.40967  SlogP: 4.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00983803  Sterimol/B1: 2.35399  Sterimol/B2: 3.76188  Sterimol/B3: 4.48318
  Sterimol/B4: 4.58733  Sterimol/L: 20.5069 
 
 Surface and Volume Properties
  Accessible surface: 640.693  Positive charged surface: 342.739  Negative charged surface: 297.954  Volume: 331.375
  Hydrophobic surface: 518.611  Hydrophilic surface: 122.082
 
 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: no related molecules available.