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PUBCHEM-ZINC03716116

 MMsINC code: MMs03055385
Type: Neutral
Formula: C23H21N3O2
SMILES:   O(Cc1ccccc1)c1cc(cc(OCc2ccccc2)c1)-c1[nH]nc(N)c1
InChI:   InChI=1/C23H21N3O2/c24-23-14-22(25-26-23)19-11-20(27-15-17-7-3-1-4-8-17)13-21(12-19)28-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H3,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -5.8848  SlogP: 5.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728024  Sterimol/B1: 3.61751  Sterimol/B2: 3.61849  Sterimol/B3: 6.01943
  Sterimol/B4: 9.97855  Sterimol/L: 16.7518 
 
 Surface and Volume Properties
  Accessible surface: 692.9  Positive charged surface: 396.568  Negative charged surface: 296.332  Volume: 365
  Hydrophobic surface: 532.793  Hydrophilic surface: 160.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.