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COMGENEX-ZINC06735704

 MMsINC code: MMs01197881
Type: Neutral
Formula: C15H20N2O3
SMILES:   O(CCO\C(=N\C(=O)c1cc(ccc1)C)\NCC=C)C
InChI:   InChI=1/C15H20N2O3/c1-4-8-16-15(20-10-9-19-3)17-14(18)13-7-5-6-12(2)11-13/h4-7,11H,1,8-10H2,2-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -3.2027  SlogP: 1.92982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739487  Sterimol/B1: 3.50826  Sterimol/B2: 3.57304  Sterimol/B3: 4.36637
  Sterimol/B4: 7.21399  Sterimol/L: 16.1625 
 
 Surface and Volume Properties
  Accessible surface: 584.905  Positive charged surface: 406.165  Negative charged surface: 178.741  Volume: 283.75
  Hydrophobic surface: 468.892  Hydrophilic surface: 116.013
 
 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.