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NCID-ZINC05742837

 MMsINC code: MMs02493714
Type: Tautomer
Formula: C16H28N2
SMILES:   N1(CCCCC1C)CC#CCN1CCCCC1C
InChI:   InChI=1/C16H28N2/c1-15-9-3-5-11-17(15)13-7-8-14-18-12-6-4-10-16(18)2/h15-16H,3-6,9-14H2,1-2H3/t15-,16+

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Potential Energy
Epot(MMFF94)=23.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.47728  SlogP: 2.73861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109636  Sterimol/B1: 2.09271  Sterimol/B2: 2.70551  Sterimol/B3: 5.60766
  Sterimol/B4: 5.75941  Sterimol/L: 14.4189 
 
 Surface and Volume Properties
  Accessible surface: 532.486  Positive charged surface: 417.301  Negative charged surface: 115.185  Volume: 284.625
  Hydrophobic surface: 455.576  Hydrophilic surface: 76.91
 
 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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Parent related molecule:


MMs02493713
NCID-ZINC05742837