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PUBCHEM-ZINC02045972

 MMsINC code: MMs02864830
Type: Neutral
Formula: C12H19N
SMILES:   NC(C(C)C)CCc1ccccc1
InChI:   InChI=1/C12H19N/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.04379  SlogP: 2.60247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112356  Sterimol/B1: 2.28938  Sterimol/B2: 2.68722  Sterimol/B3: 4.76311
  Sterimol/B4: 4.82168  Sterimol/L: 13.47 
 
 Surface and Volume Properties
  Accessible surface: 418.587  Positive charged surface: 278.487  Negative charged surface: 140.1  Volume: 208
  Hydrophobic surface: 340.794  Hydrophilic surface: 77.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02864831
PUBCHEM-ZINC02045972