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PUBCHEM-ZINC00387836

 MMsINC code: MMs02670971
Type: Neutral
Formula: C17H21BrN2
SMILES:   Brc1ccc(cc1)-c1n[nH]c2c1C(CCC2C(C)C)C
InChI:   InChI=1/C17H21BrN2/c1-10(2)14-9-4-11(3)15-16(19-20-17(14)15)12-5-7-13(18)8-6-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,19,20)/t11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=69.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.273 g/mol  logS: -6.14273  SlogP: 5.4761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103027  Sterimol/B1: 1.97672  Sterimol/B2: 3.11217  Sterimol/B3: 4.75589
  Sterimol/B4: 5.52542  Sterimol/L: 16.2864 
 
 Surface and Volume Properties
  Accessible surface: 523.085  Positive charged surface: 284.177  Negative charged surface: 238.907  Volume: 299.5
  Hydrophobic surface: 415.194  Hydrophilic surface: 107.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.