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ASINEX-ZINC00300049

 MMsINC code: MMs00113439
Type: Neutral
Formula: C16H30N2
SMILES:   N1(CCN(CC1)C(CC)CC)CC1CCC=CC1
InChI:   InChI=1/C16H30N2/c1-3-16(4-2)18-12-10-17(11-13-18)14-15-8-6-5-7-9-15/h5-6,15-16H,3-4,7-14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=77.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -1.60317  SlogP: 3.1489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10882  Sterimol/B1: 2.06474  Sterimol/B2: 3.0687  Sterimol/B3: 4.46667
  Sterimol/B4: 7.01477  Sterimol/L: 14.5835 
 
 Surface and Volume Properties
  Accessible surface: 519.372  Positive charged surface: 409.973  Negative charged surface: 109.399  Volume: 288.125
  Hydrophobic surface: 443.198  Hydrophilic surface: 76.174
 
 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


MMs00113440
ASINEX-ZINC00300049