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COMGENEX-ZINC06735595

 MMsINC code: MMs01197824
Type: Neutral
Formula: C17H26N2O3
SMILES:   O(CCO\C(=N\C(=O)c1cc(ccc1)C)\NCCC(C)C)C
InChI:   InChI=1/C17H26N2O3/c1-13(2)8-9-18-17(22-11-10-21-4)19-16(20)15-7-5-6-14(3)12-15/h5-7,12-13H,8-11H2,1-4H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -4.26589  SlogP: 2.78992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704373  Sterimol/B1: 3.47482  Sterimol/B2: 3.64608  Sterimol/B3: 4.80343
  Sterimol/B4: 8.96466  Sterimol/L: 15.6678 
 
 Surface and Volume Properties
  Accessible surface: 643.83  Positive charged surface: 473.59  Negative charged surface: 170.24  Volume: 322.5
  Hydrophobic surface: 543.481  Hydrophilic surface: 100.349
 
 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.