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PUBCHEM-ZINC03688069

 MMsINC code: MMs03042491
Type: Ionized
Formula: C23H28F3N2O2+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc(OCC)c(OCC)cc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C23H27F3N2O2/c1-3-29-20-11-8-15(13-21(20)30-4-2)22-17(7-5-6-12-27)18-14-16(23(24,25)26)9-10-19(18)28-22/h8-11,13-14,28H,3-7,12,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.483 g/mol  logS: -5.98723  SlogP: 5.52717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185414  Sterimol/B1: 2.58411  Sterimol/B2: 6.59392  Sterimol/B3: 7.07501
  Sterimol/B4: 8.02654  Sterimol/L: 17.8221 
 
 Surface and Volume Properties
  Accessible surface: 757.222  Positive charged surface: 508.274  Negative charged surface: 244.375  Volume: 403.875
  Hydrophobic surface: 501.507  Hydrophilic surface: 255.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042490
PUBCHEM-ZINC03688069