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CHEMDIV-ZINC02963508

 MMsINC code: MMs00898882
Type: Neutral
Formula: C17H21BrN2O2
SMILES:   Brc1cc2C3NC(=O)N(C(Oc2cc1)(C3)C)C1CCCCC1
InChI:   InChI=1/C17H21BrN2O2/c1-17-10-14(13-9-11(18)7-8-15(13)22-17)19-16(21)20(17)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3,(H,19,21)/t14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=21.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.271 g/mol  logS: -4.76077  SlogP: 4.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192766  Sterimol/B1: 2.1601  Sterimol/B2: 2.50874  Sterimol/B3: 5.9725
  Sterimol/B4: 6.54089  Sterimol/L: 14.881 
 
 Surface and Volume Properties
  Accessible surface: 532.388  Positive charged surface: 315.095  Negative charged surface: 217.292  Volume: 309.375
  Hydrophobic surface: 461.702  Hydrophilic surface: 70.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.