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COMGENEX-ZINC06838748

 MMsINC code: MMs01216692
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(CCCN/C(/OC(C)C)=N\C(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C16H24N2O3/c1-12(2)21-16(17-9-6-10-20-4)18-15(19)14-8-5-7-13(3)11-14/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -3.56266  SlogP: 2.54232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771468  Sterimol/B1: 2.41664  Sterimol/B2: 3.15349  Sterimol/B3: 4.20708
  Sterimol/B4: 10.1077  Sterimol/L: 16.2215 
 
 Surface and Volume Properties
  Accessible surface: 614.056  Positive charged surface: 441.673  Negative charged surface: 172.383  Volume: 306.375
  Hydrophobic surface: 515.434  Hydrophilic surface: 98.622
 
 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.