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PUBCHEM-ZINC05489406

 MMsINC code: MMs03284488
Type: Neutral
Formula: C20H17N3O2
SMILES:   Oc1ccccc1C(n1nnc2c1cccc2)C(O)c1ccccc1
InChI:   InChI=1/C20H17N3O2/c24-18-13-7-4-10-15(18)19(20(25)14-8-2-1-3-9-14)23-17-12-6-5-11-16(17)21-22-23/h1-13,19-20,24-25H/t19-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -4.02198  SlogP: 3.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176321  Sterimol/B1: 3.22674  Sterimol/B2: 3.73203  Sterimol/B3: 4.31082
  Sterimol/B4: 7.71159  Sterimol/L: 14.8434 
 
 Surface and Volume Properties
  Accessible surface: 545.041  Positive charged surface: 285.982  Negative charged surface: 259.058  Volume: 316.5
  Hydrophobic surface: 438.311  Hydrophilic surface: 106.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.