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PUBCHEM-ZINC00690367

 MMsINC code: MMs02728460
Type: Neutral
Formula: C19H25BrN2O2
SMILES:   Brc1cc(cc(c1)C)-c1cnc(OC(C)(C)C)nc1OC(C)(C)C
InChI:   InChI=1/C19H25BrN2O2/c1-12-8-13(10-14(20)9-12)15-11-21-17(24-19(5,6)7)22-16(15)23-18(2,3)4/h8-11H,1-7H3

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Potential Energy
Epot(MMFF94)=96.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.325 g/mol  logS: -7.25545  SlogP: 5.56912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115389  Sterimol/B1: 2.41672  Sterimol/B2: 2.87032  Sterimol/B3: 5.7503
  Sterimol/B4: 9.74957  Sterimol/L: 15.2449 
 
 Surface and Volume Properties
  Accessible surface: 637.411  Positive charged surface: 373.046  Negative charged surface: 258.97  Volume: 359.25
  Hydrophobic surface: 517.854  Hydrophilic surface: 119.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.