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PUBCHEM-ZINC03122365

 MMsINC code: MMs02996866
Type: Neutral
Formula: C10H20N+
SMILES:   [N+](CC1CCCC1=C)(C)(C)C
InChI:   InChI=1/C10H20N/c1-9-6-5-7-10(9)8-11(2,3)4/h10H,1,5-8H2,2-4H3/q+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -0.995  SlogP: 2.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195734  Sterimol/B1: 2.04877  Sterimol/B2: 4.05907  Sterimol/B3: 4.0608
  Sterimol/B4: 4.73636  Sterimol/L: 10.7098 
 
 Surface and Volume Properties
  Accessible surface: 369.835  Positive charged surface: 311.313  Negative charged surface: 58.5222  Volume: 187
  Hydrophobic surface: 282.565  Hydrophilic surface: 87.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.