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COMGENEX-ZINC04561655

 MMsINC code: MMs01146437
Type: Neutral
Formula: C17H26N2O3
SMILES:   o1cc(cc1)C(=O)N(CCCCCC)CCC(=O)NC1CC1
InChI:   InChI=1/C17H26N2O3/c1-2-3-4-5-10-19(17(21)14-9-12-22-13-14)11-8-16(20)18-15-6-7-15/h9,12-13,15H,2-8,10-11H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -3.70518  SlogP: 2.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457498  Sterimol/B1: 2.47869  Sterimol/B2: 4.07974  Sterimol/B3: 4.12634
  Sterimol/B4: 8.31672  Sterimol/L: 18.1409 
 
 Surface and Volume Properties
  Accessible surface: 613.894  Positive charged surface: 394.745  Negative charged surface: 219.149  Volume: 317.875
  Hydrophobic surface: 461.372  Hydrophilic surface: 152.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.