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AURORAFEINCHEMIE-ZINC04083044

 MMsINC code: MMs00467422
Type: Tautomer
Formula: C15H26N2
SMILES:   N12C3C(CCCC3CN3C1CCCC3)CCC2
InChI:   InChI=1/C15H26N2/c1-2-9-16-11-13-6-3-5-12-7-4-10-17(15(12)13)14(16)8-1/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=20.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.387 g/mol  logS: -1.94268  SlogP: 2.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137322  Sterimol/B1: 2.75194  Sterimol/B2: 3.66046  Sterimol/B3: 4.1397
  Sterimol/B4: 4.72638  Sterimol/L: 12.2759 
 
 Surface and Volume Properties
  Accessible surface: 439.1  Positive charged surface: 377.746  Negative charged surface: 61.3542  Volume: 251.75
  Hydrophobic surface: 436.072  Hydrophilic surface: 3.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00467421
AURORAFEINCHEMIE-ZINC04083044