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CHEMBRIDGE-ZINC00451616

 MMsINC code: MMs00618928
Type: Neutral
Formula: C17H19N3O
SMILES:   O=C1CC(CC(Nc2[nH]nc(c2)-c2ccccc2)=C1)(C)C
InChI:   InChI=1/C17H19N3O/c1-17(2)10-13(8-14(21)11-17)18-16-9-15(19-20-16)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.37143  SlogP: 3.7616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0887343  Sterimol/B1: 2.90041  Sterimol/B2: 4.68283  Sterimol/B3: 5.01374
  Sterimol/B4: 5.57016  Sterimol/L: 15.082 
 
 Surface and Volume Properties
  Accessible surface: 527.327  Positive charged surface: 315.048  Negative charged surface: 212.278  Volume: 282.125
  Hydrophobic surface: 367.475  Hydrophilic surface: 159.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.