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NCID-ZINC01662177

 MMsINC code: MMs02299024
Type: Tautomer
Formula: C12H21N
SMILES:   N12C3C(CCCC3CCC1)CCC2
InChI:   InChI=1/C12H21N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h10-12H,1-9H2/t10-,11-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=30.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -1.81345  SlogP: 2.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26684  Sterimol/B1: 2.38626  Sterimol/B2: 2.94426  Sterimol/B3: 3.75425
  Sterimol/B4: 5.77689  Sterimol/L: 9.86297 
 
 Surface and Volume Properties
  Accessible surface: 365.62  Positive charged surface: 313.584  Negative charged surface: 52.0364  Volume: 200.25
  Hydrophobic surface: 362.381  Hydrophilic surface: 3.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02299023
NCID-ZINC01662177