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PUBCHEM-ZINC01846907

 MMsINC code: MMs02824370
Type: Neutral
Formula: C12H20N2O
SMILES:   OC(CN(CCC)C)c1cc(N)ccc1
InChI:   InChI=1/C12H20N2O/c1-3-7-14(2)9-12(15)10-5-4-6-11(13)8-10/h4-6,8,12,15H,3,7,9,13H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -1.30365  SlogP: 1.7395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708189  Sterimol/B1: 2.37561  Sterimol/B2: 3.86032  Sterimol/B3: 4.28508
  Sterimol/B4: 4.74343  Sterimol/L: 14.8263 
 
 Surface and Volume Properties
  Accessible surface: 459.222  Positive charged surface: 338.123  Negative charged surface: 121.098  Volume: 227.625
  Hydrophobic surface: 335.138  Hydrophilic surface: 124.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02824371
PUBCHEM-ZINC01846907