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TIMTEC-ZINC00041604

 MMsINC code: MMs03944952
Type: Neutral
Formula: C12H22N2
SMILES:   N1(CCN(CC1)C)CC1CCC=CC1
InChI:   InChI=1/C12H22N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-3,12H,4-11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -0.54521  SlogP: 1.5901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117091  Sterimol/B1: 2.72217  Sterimol/B2: 3.19738  Sterimol/B3: 3.61801
  Sterimol/B4: 4.45501  Sterimol/L: 13.5177 
 
 Surface and Volume Properties
  Accessible surface: 435.276  Positive charged surface: 379.33  Negative charged surface: 55.9462  Volume: 220.5
  Hydrophobic surface: 399.975  Hydrophilic surface: 35.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03944953
TIMTEC-ZINC00041604