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PEAKDALE-ZINC01497494

 MMsINC code: MMs02610481
Type: Neutral
Formula: C18H15FN2O2
SMILES:   Fc1ccc(cc1)-c1cnc(Oc2ccc(cc2)CCO)nc1
InChI:   InChI=1/C18H15FN2O2/c19-16-5-3-14(4-6-16)15-11-20-18(21-12-15)23-17-7-1-13(2-8-17)9-10-22/h1-8,11-12,22H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.328 g/mol  logS: -5.22604  SlogP: 3.60977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299461  Sterimol/B1: 2.46663  Sterimol/B2: 4.28808  Sterimol/B3: 4.55652
  Sterimol/B4: 4.56484  Sterimol/L: 19.2267 
 
 Surface and Volume Properties
  Accessible surface: 560.864  Positive charged surface: 335.149  Negative charged surface: 214.368  Volume: 289.125
  Hydrophobic surface: 477.523  Hydrophilic surface: 83.341
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.