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COMGENEX-ZINC06735485

 MMsINC code: MMs01197759
Type: Neutral
Formula: C15H22N2O3
SMILES:   O(CCN/C(/OCCC)=N/C(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C15H22N2O3/c1-4-9-20-15(16-8-10-19-3)17-14(18)13-7-5-6-12(2)11-13/h5-7,11H,4,8-10H2,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -3.23545  SlogP: 2.15382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780858  Sterimol/B1: 2.07311  Sterimol/B2: 3.29357  Sterimol/B3: 3.92516
  Sterimol/B4: 10.6063  Sterimol/L: 15.1124 
 
 Surface and Volume Properties
  Accessible surface: 590.715  Positive charged surface: 433.793  Negative charged surface: 156.922  Volume: 287.75
  Hydrophobic surface: 506.65  Hydrophilic surface: 84.065
 
 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.