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PUBCHEM-ZINC03704380

 MMsINC code: MMs03050513
Type: Neutral
Formula: C13H19N
SMILES:   N1CC(CC1c1ccc(cc1)CC)C
InChI:   InChI=1/C13H19N/c1-3-11-4-6-12(7-5-11)13-8-10(2)9-14-13/h4-7,10,13-14H,3,8-9H2,1-2H3/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.86867  SlogP: 3.01497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105299  Sterimol/B1: 2.54862  Sterimol/B2: 2.88605  Sterimol/B3: 3.87333
  Sterimol/B4: 4.80106  Sterimol/L: 13.9852 
 
 Surface and Volume Properties
  Accessible surface: 442.041  Positive charged surface: 323.148  Negative charged surface: 118.893  Volume: 216.25
  Hydrophobic surface: 374.602  Hydrophilic surface: 67.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03050514
PUBCHEM-ZINC03704380