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NCID-ZINC04706062

 MMsINC code: MMs02394732
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-/m0/s1

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Potential Energy
Epot(MMFF94)=54.2106 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: 0.327379  Sterimol/B1: 2.78427  Sterimol/B2: 4.26924  Sterimol/B3: 5.43178
  Sterimol/B4: 6.20356  Sterimol/L: 11.4377 
 
 Surface and Volume Properties
  Accessible surface: 473.948  Positive charged surface: 347.001  Negative charged surface: 126.947  Volume: 262.375
  Hydrophobic surface: 368.746  Hydrophilic surface: 105.202
 
 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.