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COMGENEX-ZINC04527654

 MMsINC code: MMs01145538
Type: Neutral
Formula: C15H22N2O3
SMILES:   O(CCCN/C(/OCC)=N/C(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C15H22N2O3/c1-4-20-15(16-10-5-11-19-3)17-14(18)13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0024 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: 0.057765  Sterimol/B1: 2.36019  Sterimol/B2: 3.16726  Sterimol/B3: 4.38039
  Sterimol/B4: 9.79285  Sterimol/L: 17.2411 
 
 Surface and Volume Properties
  Accessible surface: 593.985  Positive charged surface: 434.251  Negative charged surface: 159.734  Volume: 289.625
  Hydrophobic surface: 506.432  Hydrophilic surface: 87.553
 
 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.