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MAYBRIDGE-ZINC00148631

 MMsINC code: MMs02141256
Type: Neutral
Formula: C19H19N3O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NNc2ccccc2CC)c1C
InChI:   InChI=1/C19H19N3O2/c1-3-14-9-7-8-12-16(14)20-21-19(23)17-13(2)24-22-18(17)15-10-5-4-6-11-15/h4-12,20H,3H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -5.08277  SlogP: 3.96929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170447  Sterimol/B1: 2.55112  Sterimol/B2: 4.31889  Sterimol/B3: 7.03876
  Sterimol/B4: 8.11466  Sterimol/L: 14.2622 
 
 Surface and Volume Properties
  Accessible surface: 582.323  Positive charged surface: 303.516  Negative charged surface: 278.807  Volume: 318.125
  Hydrophobic surface: 497.088  Hydrophilic surface: 85.235
 
 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.