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IFLAB-ZINC04076291

 MMsINC code: MMs02013062
Type: Neutral
Formula: C13H23N
SMILES:   NC12CC3(CC(C1)CC(C3)C2)CCC
InChI:   InChI=1/C13H23N/c1-2-3-12-5-10-4-11(6-12)8-13(14,7-10)9-12/h10-11H,2-9,14H2,1H3/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=35.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -3.65404  SlogP: 3.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237284  Sterimol/B1: 3.65726  Sterimol/B2: 3.73181  Sterimol/B3: 3.79515
  Sterimol/B4: 4.58568  Sterimol/L: 11.7168 
 
 Surface and Volume Properties
  Accessible surface: 394.009  Positive charged surface: 319.575  Negative charged surface: 74.4337  Volume: 215
  Hydrophobic surface: 317.428  Hydrophilic surface: 76.581
 
 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


MMs02013063
IFLAB-ZINC04076291