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ASINEX-ZINC00182115

 MMsINC code: MMs00086551
Type: Neutral
Formula: C15H28N2
SMILES:   N1(CCN(CC1)C(CC)C)CC1CCC=CC1
InChI:   InChI=1/C15H28N2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15/h4-5,14-15H,3,6-13H2,1-2H3/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=57.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -1.4014  SlogP: 2.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883125  Sterimol/B1: 2.19471  Sterimol/B2: 3.03494  Sterimol/B3: 4.41708
  Sterimol/B4: 5.60903  Sterimol/L: 14.8808 
 
 Surface and Volume Properties
  Accessible surface: 500.706  Positive charged surface: 400.722  Negative charged surface: 99.984  Volume: 271.875
  Hydrophobic surface: 427.37  Hydrophilic surface: 73.336
 
 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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Ions/Tautomers related molecules


MMs00086552
ASINEX-ZINC00182115