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PUBCHEM-ZINC03733859

 MMsINC code: MMs03062625
Type: Neutral
Formula: C10H21N
SMILES:   N1CCC(C)C1C(CC)CC
InChI:   InChI=1/C10H21N/c1-4-9(5-2)10-8(3)6-7-11-10/h8-11H,4-7H2,1-3H3/t8-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.87282  SlogP: 2.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354041  Sterimol/B1: 2.50387  Sterimol/B2: 3.7985  Sterimol/B3: 4.2073
  Sterimol/B4: 6.37438  Sterimol/L: 9.88878 
 
 Surface and Volume Properties
  Accessible surface: 379.152  Positive charged surface: 295.81  Negative charged surface: 83.3423  Volume: 190.625
  Hydrophobic surface: 300.565  Hydrophilic surface: 78.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03062626
PUBCHEM-ZINC03733859