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PUBCHEM-ZINC06070389

 MMsINC code: MMs03523260
Type: Neutral
Formula: C16H21N
SMILES:   N#Cc1cc2c(cc1C)C(C)(C)C(C)C2(C)C
InChI:   InChI=1/C16H21N/c1-10-7-13-14(8-12(10)9-17)16(5,6)11(2)15(13,3)4/h7-8,11H,1-6H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=86.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.351 g/mol  logS: -6.14685  SlogP: 4.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259123  Sterimol/B1: 3.55689  Sterimol/B2: 3.75196  Sterimol/B3: 3.98171
  Sterimol/B4: 5.52858  Sterimol/L: 11.0312 
 
 Surface and Volume Properties
  Accessible surface: 449.92  Positive charged surface: 277.959  Negative charged surface: 171.961  Volume: 253.25
  Hydrophobic surface: 302.582  Hydrophilic surface: 147.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.