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BACHEM-ZINC02244332

 MMsINC code: MMs00482828
Type: Neutral
Formula: C19H18F2N2O
SMILES:   Fc1ccc(cc1)C(OCCCc1nc[nH]c1)c1ccc(F)cc1
InChI:   InChI=1/C19H18F2N2O/c20-16-7-3-14(4-8-16)19(15-5-9-17(21)10-6-15)24-11-1-2-18-12-22-13-23-18/h3-10,12-13,19H,1-2,11H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.362 g/mol  logS: -4.64722  SlogP: 4.52217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122624  Sterimol/B1: 2.50875  Sterimol/B2: 3.88683  Sterimol/B3: 5.13066
  Sterimol/B4: 8.14393  Sterimol/L: 15.4058 
 
 Surface and Volume Properties
  Accessible surface: 595.882  Positive charged surface: 366.021  Negative charged surface: 229.861  Volume: 312.375
  Hydrophobic surface: 529.14  Hydrophilic surface: 66.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00482829
BACHEM-ZINC02244332