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PUBCHEM-ZINC06145901

MMsINC code: MMs03563104

Type: Neutral
Formula: C20H25FN2O2
SMILES:   Fc1cc(NC2CCN(CC2)Cc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C20H25FN2O2/c1-24-19-7-6-15(12-20(19)25-2)14-23-10-8-17(9-11-23)22-18-5-3-4-16(21)13-18/h3-7,12-13,17,22H,8-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.43 g/mol  logS: -3.79525  SlogP: 4.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109759  Sterimol/B1: 2.22928  Sterimol/B2: 5.0482  Sterimol/B3: 5.54802
  Sterimol/B4: 6.1907  Sterimol/L: 17.6493 
 
 Surface and Volume Properties
  Accessible surface: 623.501  Positive charged surface: 456.409  Negative charged surface: 167.092  Volume: 343.625
  Hydrophobic surface: 584.534  Hydrophilic surface: 38.967
 
 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


MMs03563105
PUBCHEM-ZINC06145901