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CHEMBRIDGE-ZINC00460945

 MMsINC code: MMs00622853
Type: Neutral
Formula: C17H26N2O2
SMILES:   O=C(NCC(C)C)c1ccc(NC(=O)C(CC)CC)cc1
InChI:   InChI=1/C17H26N2O2/c1-5-13(6-2)17(21)19-15-9-7-14(8-10-15)16(20)18-11-12(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,20)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.90519  SlogP: 3.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244612  Sterimol/B1: 2.95551  Sterimol/B2: 3.42298  Sterimol/B3: 4.05256
  Sterimol/B4: 6.05744  Sterimol/L: 18.2005 
 
 Surface and Volume Properties
  Accessible surface: 591.755  Positive charged surface: 395.187  Negative charged surface: 196.568  Volume: 310
  Hydrophobic surface: 436.424  Hydrophilic surface: 155.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.