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PUBCHEM-ZINC05284377

 MMsINC code: MMs03232404
Type: Neutral
Formula: C25H23N3O2
SMILES:   OC(C(n1nnc2c1cccc2)=C=CC(O)(C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-24(2,29)18-17-23(28-22-16-10-9-15-21(22)26-27-28)25(30,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,29-30H,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.29413  SlogP: 4.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184634  Sterimol/B1: 3.558  Sterimol/B2: 3.81931  Sterimol/B3: 4.38332
  Sterimol/B4: 8.85527  Sterimol/L: 13.4411 
 
 Surface and Volume Properties
  Accessible surface: 616.476  Positive charged surface: 352.635  Negative charged surface: 263.841  Volume: 392.625
  Hydrophobic surface: 494.387  Hydrophilic surface: 122.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.