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ASINEX-ZINC00300047

 MMsINC code: MMs00113437
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-/m1/s1

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Potential Energy
Epot(MMFF94)=78.6015 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: 0.0951144  Sterimol/B1: 2.09524  Sterimol/B2: 2.7529  Sterimol/B3: 4.78472
  Sterimol/B4: 6.91804  Sterimol/L: 14.8297 
 
 Surface and Volume Properties
  Accessible surface: 515.418  Positive charged surface: 408.529  Negative charged surface: 106.889  Volume: 287.375
  Hydrophobic surface: 442.241  Hydrophilic surface: 73.177
 
 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


MMs00113438
ASINEX-ZINC00300047