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ENAMINE-ZINC03326006

 MMsINC code: MMs01373240
Type: Neutral
Formula: C14H20N2O2
SMILES:   O=C(C)c1ccc(NC(=O)C(NC(C)C)C)cc1
InChI:   InChI=1/C14H20N2O2/c1-9(2)15-10(3)14(18)16-13-7-5-12(6-8-13)11(4)17/h5-10,15H,1-4H3,(H,16,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.64781  SlogP: 2.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389161  Sterimol/B1: 2.22193  Sterimol/B2: 2.4503  Sterimol/B3: 4.4797
  Sterimol/B4: 5.79193  Sterimol/L: 16.07 
 
 Surface and Volume Properties
  Accessible surface: 507.192  Positive charged surface: 314.403  Negative charged surface: 192.79  Volume: 259.25
  Hydrophobic surface: 362.122  Hydrophilic surface: 145.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01373241
ENAMINE-ZINC03326006