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COMGENEX-ZINC06839166

 MMsINC code: MMs01216996
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(CCN/C(/OCC(C)C)=N\C(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C16H24N2O3/c1-12(2)11-21-16(17-8-9-20-4)18-15(19)14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -3.43722  SlogP: 2.39982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764296  Sterimol/B1: 3.05865  Sterimol/B2: 3.48335  Sterimol/B3: 4.29013
  Sterimol/B4: 8.90453  Sterimol/L: 15.631 
 
 Surface and Volume Properties
  Accessible surface: 612.059  Positive charged surface: 444.661  Negative charged surface: 167.398  Volume: 306.125
  Hydrophobic surface: 511.944  Hydrophilic surface: 100.115
 
 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.