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NCID-ZINC01688955

 MMsINC code: MMs02321547
Type: Tautomer
Formula: C18H36N2
SMILES:   N(CCCCCCN1CC2C(CCCC2)C1)(CC)CC
InChI:   InChI=1/C18H36N2/c1-3-19(4-2)13-9-5-6-10-14-20-15-17-11-7-8-12-18(17)16-20/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=35.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.5 g/mol  logS: -2.73214  SlogP: 4.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445284  Sterimol/B1: 2.45991  Sterimol/B2: 2.56521  Sterimol/B3: 4.73895
  Sterimol/B4: 5.80866  Sterimol/L: 19.2333 
 
 Surface and Volume Properties
  Accessible surface: 620.499  Positive charged surface: 534.117  Negative charged surface: 86.3817  Volume: 332.125
  Hydrophobic surface: 573.312  Hydrophilic surface: 47.187
 
 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:


MMs02321546
NCID-ZINC01688955