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PUBCHEM-ZINC05139195

 MMsINC code: MMs03211183
Type: Neutral
Formula: C10H16N2
SMILES:   n1cc(ccc1)C(NC)CCC
InChI:   InChI=1/C10H16N2/c1-3-5-10(11-2)9-6-4-7-12-8-9/h4,6-8,10-11H,3,5H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -0.91144  SlogP: 2.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177337  Sterimol/B1: 2.33307  Sterimol/B2: 3.19241  Sterimol/B3: 4.04486
  Sterimol/B4: 6.27485  Sterimol/L: 12.3331 
 
 Surface and Volume Properties
  Accessible surface: 394.891  Positive charged surface: 316.517  Negative charged surface: 78.3736  Volume: 186.625
  Hydrophobic surface: 342.282  Hydrophilic surface: 52.609
 
 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


MMs03211184
PUBCHEM-ZINC05139195