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NCID-ZINC04706061

 MMsINC code: MMs02394731
Type: Neutral
Formula: C15H27N
SMILES:   N(/C(CC(C)C)C)=C\1/C=CCCC/1C(C)C
InChI:   InChI=1/C15H27N/c1-11(2)10-13(5)16-15-9-7-6-8-14(15)12(3)4/h7,9,11-14H,6,8,10H2,1-5H3/b16-15+/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=53.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.388 g/mol  logS: -4.06922  SlogP: 4.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277563  Sterimol/B1: 2.42584  Sterimol/B2: 3.46499  Sterimol/B3: 6.00888
  Sterimol/B4: 6.41894  Sterimol/L: 12.008 
 
 Surface and Volume Properties
  Accessible surface: 479.585  Positive charged surface: 348.626  Negative charged surface: 130.96  Volume: 264.125
  Hydrophobic surface: 370.78  Hydrophilic surface: 108.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.