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IFLAB-ZINC02966360

 MMsINC code: MMs02004063
Type: Neutral
Formula: C21H24FN2O3+
SMILES:   Fc1cc(OC)ccc1C1(O)N2C(=[N+](C1)c1ccc(OC)cc1)CCCC2
InChI:   InChI=1/C21H24FN2O3/c1-26-16-8-6-15(7-9-16)23-14-21(25,24-12-4-3-5-20(23)24)18-11-10-17(27-2)13-19(18)22/h6-11,13,25H,3-5,12,14H2,1-2H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.432 g/mol  logS: -4.04557  SlogP: 3.5417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182072  Sterimol/B1: 2.89481  Sterimol/B2: 3.60452  Sterimol/B3: 5.29196
  Sterimol/B4: 7.61372  Sterimol/L: 17.0484 
 
 Surface and Volume Properties
  Accessible surface: 612.925  Positive charged surface: 457.266  Negative charged surface: 155.659  Volume: 353.875
  Hydrophobic surface: 545.406  Hydrophilic surface: 67.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.