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IFLAB-ZINC02966163

 MMsINC code: MMs02003960
Type: Neutral
Formula: C20H22FN2O2+
SMILES:   Fc1cc(OC)ccc1C1(O)N2C(=[N+](C1)c1ccccc1)CCCC2
InChI:   InChI=1/C20H22FN2O2/c1-25-16-10-11-17(18(21)13-16)20(24)14-22(15-7-3-2-4-8-15)19-9-5-6-12-23(19)20/h2-4,7-8,10-11,13,24H,5-6,9,12,14H2,1H3/q+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2075 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: 0.253029  Sterimol/B1: 2.57044  Sterimol/B2: 3.23045  Sterimol/B3: 6.67586
  Sterimol/B4: 7.21825  Sterimol/L: 15.1443 
 
 Surface and Volume Properties
  Accessible surface: 571.357  Positive charged surface: 402.756  Negative charged surface: 168.601  Volume: 329.625
  Hydrophobic surface: 513.377  Hydrophilic surface: 57.98
 
 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.