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CHEMDIV-ZINC05028584

 MMsINC code: MMs00980073
Type: Neutral
Formula: C26H21N3O2
SMILES:   O1CCOc2c1cc1C3=NN=C(C3=CN(c1c2)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H21N3O2/c1-17-7-9-19(10-8-17)25-21-16-29(15-18-5-3-2-4-6-18)22-14-24-23(30-11-12-31-24)13-20(22)26(21)28-27-25/h2-10,13-14,16H,11-12,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.08917  SlogP: 5.14372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430777  Sterimol/B1: 3.44919  Sterimol/B2: 3.83251  Sterimol/B3: 4.92831
  Sterimol/B4: 7.05486  Sterimol/L: 18.5759 
 
 Surface and Volume Properties
  Accessible surface: 669.261  Positive charged surface: 407.698  Negative charged surface: 261.564  Volume: 391.25
  Hydrophobic surface: 582.229  Hydrophilic surface: 87.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.