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ACDBLOCKS-ZINC04234799

 MMsINC code: MMs00002062
Type: Neutral
Formula: C11H22N2
SMILES:   N1CCCC1CN1CCC(CC1)C
InChI:   InChI=1/C11H22N2/c1-10-4-7-13(8-5-10)9-11-3-2-6-12-11/h10-12H,2-9H2,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.07712  SlogP: 1.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127292  Sterimol/B1: 2.90458  Sterimol/B2: 3.19718  Sterimol/B3: 3.95675
  Sterimol/B4: 4.2063  Sterimol/L: 13.3879 
 
 Surface and Volume Properties
  Accessible surface: 422.614  Positive charged surface: 363.397  Negative charged surface: 59.2179  Volume: 209
  Hydrophobic surface: 383.601  Hydrophilic surface: 39.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00002063
ACDBLOCKS-ZINC04234799