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PUBCHEM-ZINC06495029

 MMsINC code: MMs03767672
Type: Neutral
Formula: C14H24N2
SMILES:   N1CCC(CC1CCC=1NCC=C(C=1)C)C
InChI:   InChI=1/C14H24N2/c1-11-5-7-15-13(9-11)3-4-14-10-12(2)6-8-16-14/h5,9,12,14-16H,3-4,6-8,10H2,1-2H3/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=32.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -2.03391  SlogP: 2.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647716  Sterimol/B1: 2.82349  Sterimol/B2: 3.02979  Sterimol/B3: 3.92137
  Sterimol/B4: 5.2719  Sterimol/L: 14.4669 
 
 Surface and Volume Properties
  Accessible surface: 484.154  Positive charged surface: 382.049  Negative charged surface: 102.105  Volume: 249.125
  Hydrophobic surface: 402.198  Hydrophilic surface: 81.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03767673
PUBCHEM-ZINC06495029