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PUBCHEM-ZINC05833023

 MMsINC code: MMs03406498
Type: Neutral
Formula: C14H24N2
SMILES:   n12c(CC(N(CCC)CCC)CC1)ccc2
InChI:   InChI=1/C14H24N2/c1-3-8-15(9-4-2)14-7-11-16-10-5-6-13(16)12-14/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -1.21652  SlogP: 3.19127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159539  Sterimol/B1: 2.34711  Sterimol/B2: 3.38303  Sterimol/B3: 4.26112
  Sterimol/B4: 8.69394  Sterimol/L: 12.8309 
 
 Surface and Volume Properties
  Accessible surface: 488.602  Positive charged surface: 356.039  Negative charged surface: 132.563  Volume: 252.125
  Hydrophobic surface: 413.722  Hydrophilic surface: 74.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03406499
PUBCHEM-ZINC05833023