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OTAVA-ZINC05012697

 MMsINC code: MMs02587104
Type: Neutral
Formula: C25H18FN3O
SMILES:   Fc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C25H18FN3O/c26-20-11-9-18(10-12-20)24-14-22(23(15-27)25(28)29-24)19-7-4-8-21(13-19)30-16-17-5-2-1-3-6-17/h1-14H,16H2,(H2,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.437 g/mol  logS: -7.44463  SlogP: 5.85398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643439  Sterimol/B1: 2.95351  Sterimol/B2: 5.26957  Sterimol/B3: 5.46127
  Sterimol/B4: 6.08458  Sterimol/L: 20.1769 
 
 Surface and Volume Properties
  Accessible surface: 690.051  Positive charged surface: 356.033  Negative charged surface: 324.179  Volume: 378.625
  Hydrophobic surface: 543.816  Hydrophilic surface: 146.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.