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COMGENEX-ZINC06837250

 MMsINC code: MMs01215605
Type: Neutral
Formula: C14H20N2O3
SMILES:   O(CCN/C(/OCC)=N/C(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C14H20N2O3/c1-4-19-14(15-8-9-18-3)16-13(17)12-7-5-6-11(2)10-12/h5-7,10H,4,8-9H2,1-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -3.03368  SlogP: 1.76372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842065  Sterimol/B1: 2.55609  Sterimol/B2: 3.18522  Sterimol/B3: 4.05186
  Sterimol/B4: 10.2941  Sterimol/L: 13.6077 
 
 Surface and Volume Properties
  Accessible surface: 560.898  Positive charged surface: 411.887  Negative charged surface: 149.011  Volume: 272.125
  Hydrophobic surface: 477.034  Hydrophilic surface: 83.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.