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IFLAB-ZINC02966322

MMsINC code: MMs02004045

Type: Neutral
Formula: C20H22FN2O2+
SMILES:   Fc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(OC)cc1)CCCC2
InChI:   InChI=1/C20H22FN2O2/c1-25-18-11-9-17(10-12-18)22-14-20(24,15-5-7-16(21)8-6-15)23-13-3-2-4-19(22)23/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.406 g/mol  logS: -3.99519  SlogP: 3.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169112  Sterimol/B1: 4.03453  Sterimol/B2: 4.34951  Sterimol/B3: 4.44772
  Sterimol/B4: 6.67843  Sterimol/L: 15.5587 
 
 Surface and Volume Properties
  Accessible surface: 573.513  Positive charged surface: 389.856  Negative charged surface: 183.657  Volume: 329.625
  Hydrophobic surface: 518.628  Hydrophilic surface: 54.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.