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FDA-ZINC00000104

 MMsINC code: MMs01724729
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#N
InChI:   InChI=1/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.33222  SlogP: 1.68608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535771  Sterimol/B1: 2.33656  Sterimol/B2: 3.51206  Sterimol/B3: 4.89898
  Sterimol/B4: 6.32064  Sterimol/L: 15.81 
 
 Surface and Volume Properties
  Accessible surface: 519.388  Positive charged surface: 328.31  Negative charged surface: 191.078  Volume: 260.625
  Hydrophobic surface: 330.673  Hydrophilic surface: 188.715
 
 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


MMs01724730
FDA-ZINC00000104