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CHEMBRIDGE-ZINC00455818

 MMsINC code: MMs00620730
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(CC(NC(=O)c1ccc(N(C)C)cc1)C)C
InChI:   InChI=1/C13H20N2O2/c1-10(9-17-4)14-13(16)11-5-7-12(8-6-11)15(2)3/h5-8,10H,9H2,1-4H3,(H,14,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.92827  SlogP: 1.5173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333209  Sterimol/B1: 2.19631  Sterimol/B2: 2.81466  Sterimol/B3: 4.2684
  Sterimol/B4: 5.98442  Sterimol/L: 15.4589 
 
 Surface and Volume Properties
  Accessible surface: 500.888  Positive charged surface: 399.111  Negative charged surface: 101.778  Volume: 248.5
  Hydrophobic surface: 444.26  Hydrophilic surface: 56.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.