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NCID-ZINC05179422

 MMsINC code: MMs02445852
Type: Tautomer
Formula: C13H24N2
SMILES:   N(CC1C2CC(C=C2)C1CN(C)C)(C)C
InChI:   InChI=1/C13H24N2/c1-14(2)8-12-10-5-6-11(7-10)13(12)9-15(3)4/h5-6,10-13H,7-9H2,1-4H3/t10-,11+,12-,13+

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Potential Energy
Epot(MMFF94)=85.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -0.37066  SlogP: 1.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265685  Sterimol/B1: 2.47385  Sterimol/B2: 2.90472  Sterimol/B3: 4.45275
  Sterimol/B4: 6.97125  Sterimol/L: 11.8331 
 
 Surface and Volume Properties
  Accessible surface: 447.504  Positive charged surface: 411.989  Negative charged surface: 35.5155  Volume: 237.25
  Hydrophobic surface: 425.258  Hydrophilic surface: 22.246
 
 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:


MMs02445851
NCID-ZINC05179422