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PUBCHEM-ZINC04419864

 MMsINC code: MMs03120529
Type: Neutral
Formula: C19H19BrN2O
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC2C(C)C)cccc1
InChI:   InChI=1/C19H19BrN2O/c1-12(2)19-22-17(15-5-3-4-6-18(15)23-19)11-16(21-22)13-7-9-14(20)10-8-13/h3-10,12,17,19H,11H2,1-2H3/t17-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.278 g/mol  logS: -5.25718  SlogP: 5.0702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788617  Sterimol/B1: 2.49743  Sterimol/B2: 3.36504  Sterimol/B3: 3.58179
  Sterimol/B4: 9.50033  Sterimol/L: 15.8227 
 
 Surface and Volume Properties
  Accessible surface: 577.309  Positive charged surface: 311.742  Negative charged surface: 265.567  Volume: 326
  Hydrophobic surface: 527.973  Hydrophilic surface: 49.336
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.