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PUBCHEM-ZINC05354125

 MMsINC code: MMs03246396
Type: Neutral
Formula: C12H19N
SMILES:   N#CCC=1CCC(CC=1)C(C)(C)C
InChI:   InChI=1/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4,11H,5-8H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -3.99614  SlogP: 3.67268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165509  Sterimol/B1: 2.28397  Sterimol/B2: 3.52599  Sterimol/B3: 3.74367
  Sterimol/B4: 4.73283  Sterimol/L: 12.0962 
 
 Surface and Volume Properties
  Accessible surface: 402.82  Positive charged surface: 273.981  Negative charged surface: 128.838  Volume: 207.875
  Hydrophobic surface: 261.581  Hydrophilic surface: 141.239
 
 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.