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IBS-ZINC02351007

 MMsINC code: MMs01840359
Type: Neutral
Formula: C14H17N3O2
SMILES:   O1CCn2c(nc3cc(NC(=O)CCC)ccc23)C1
InChI:   InChI=1/C14H17N3O2/c1-2-3-14(18)15-10-4-5-12-11(8-10)16-13-9-19-7-6-17(12)13/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.72189  SlogP: 2.8379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193208  Sterimol/B1: 2.81936  Sterimol/B2: 2.88102  Sterimol/B3: 3.77809
  Sterimol/B4: 5.2438  Sterimol/L: 16.8263 
 
 Surface and Volume Properties
  Accessible surface: 500.406  Positive charged surface: 370.348  Negative charged surface: 130.058  Volume: 251.5
  Hydrophobic surface: 379.361  Hydrophilic surface: 121.045
 
 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.