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PUBCHEM-ZINC06044124

 MMsINC code: MMs03510562
Type: Neutral
Formula: C20H19N3O2
SMILES:   Oc1c(cc(cc1C)\C=N\NC(=O)c1ccc(-n2cccc2)cc1)C
InChI:   InChI=1/C20H19N3O2/c1-14-11-16(12-15(2)19(14)24)13-21-22-20(25)17-5-7-18(8-6-17)23-9-3-4-10-23/h3-13,24H,1-2H3,(H,22,25)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -3.65823  SlogP: 3.56364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00280213  Sterimol/B1: 2.34916  Sterimol/B2: 2.51152  Sterimol/B3: 2.52272
  Sterimol/B4: 7.02818  Sterimol/L: 20.5751 
 
 Surface and Volume Properties
  Accessible surface: 622.718  Positive charged surface: 343.287  Negative charged surface: 279.431  Volume: 330.625
  Hydrophobic surface: 474.611  Hydrophilic surface: 148.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.