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IBS-ZINC02409838

 MMsINC code: MMs01854830
Type: Neutral
Formula: C22H21F3N3O2+
SMILES:   FC(F)(F)c1cc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C22H20F3N3O2/c1-30-18-9-7-15(8-10-18)19-13-27(21-6-3-11-28(19)21)14-20(29)26-17-5-2-4-16(12-17)22(23,24)25/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.423 g/mol  logS: -5.46873  SlogP: 4.89917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059009  Sterimol/B1: 2.92992  Sterimol/B2: 3.19835  Sterimol/B3: 5.04192
  Sterimol/B4: 7.41178  Sterimol/L: 20.8073 
 
 Surface and Volume Properties
  Accessible surface: 682.729  Positive charged surface: 421.032  Negative charged surface: 261.697  Volume: 371.375
  Hydrophobic surface: 497.885  Hydrophilic surface: 184.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.