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NCID-ZINC05520555

 MMsINC code: MMs02470335
Type: Neutral
Formula: C14H21NO
SMILES:   OC1CCc2c(cccc2)C1NCCCC
InChI:   InChI=1/C14H21NO/c1-2-3-10-15-14-12-7-5-4-6-11(12)8-9-13(14)16/h4-7,13-16H,2-3,8-10H2,1H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.35268  SlogP: 2.51997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602347  Sterimol/B1: 2.91775  Sterimol/B2: 3.44273  Sterimol/B3: 4.86538
  Sterimol/B4: 5.25017  Sterimol/L: 14.4689 
 
 Surface and Volume Properties
  Accessible surface: 464.825  Positive charged surface: 339.228  Negative charged surface: 125.597  Volume: 239.75
  Hydrophobic surface: 398.135  Hydrophilic surface: 66.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02470336
NCID-ZINC05520555