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PUBCHEM-ZINC03734405

 MMsINC code: MMs03062916
Type: Neutral
Formula: C12H24N2
SMILES:   N1CCC(C)C1C1CCN(CC1)CC
InChI:   InChI=1/C12H24N2/c1-3-14-8-5-11(6-9-14)12-10(2)4-7-13-12/h10-13H,3-9H2,1-2H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -0.96544  SlogP: 1.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178582  Sterimol/B1: 2.41405  Sterimol/B2: 3.11239  Sterimol/B3: 4.72673
  Sterimol/B4: 5.07258  Sterimol/L: 12.948 
 
 Surface and Volume Properties
  Accessible surface: 427.186  Positive charged surface: 366.751  Negative charged surface: 60.435  Volume: 225.125
  Hydrophobic surface: 367.804  Hydrophilic surface: 59.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03062917
PUBCHEM-ZINC03734405