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NCID-ZINC01755606

 MMsINC code: MMs02364438
Type: Neutral
Formula: C14H26N2
SMILES:   N(CCN1CC2C(CC=CC2)C1)(CC)CC
InChI:   InChI=1/C14H26N2/c1-3-15(4-2)9-10-16-11-13-7-5-6-8-14(13)12-16/h5-6,13-14H,3-4,7-12H2,1-2H3/t13-,14+

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Potential Energy
Epot(MMFF94)=47.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -0.76074  SlogP: 2.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981123  Sterimol/B1: 2.16081  Sterimol/B2: 2.88297  Sterimol/B3: 3.87641
  Sterimol/B4: 6.66174  Sterimol/L: 13.4926 
 
 Surface and Volume Properties
  Accessible surface: 488.143  Positive charged surface: 396.279  Negative charged surface: 91.8637  Volume: 254.75
  Hydrophobic surface: 410.428  Hydrophilic surface: 77.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02364439
NCID-ZINC01755606