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PUBCHEM-ZINC03688871

 MMsINC code: MMs03042797
Type: Ionized
Formula: C25H25F2N2O+
SMILES:   Fc1cc(F)ccc1-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C25H24F2N2O/c26-18-9-11-21(23(27)14-18)25-20(8-4-5-13-28)22-15-19(10-12-24(22)29-25)30-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,14-15,29H,4-5,8,13,16,28H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.484 g/mol  logS: -6.58374  SlogP: 5.52307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062319  Sterimol/B1: 3.49144  Sterimol/B2: 4.08336  Sterimol/B3: 5.87889
  Sterimol/B4: 7.02983  Sterimol/L: 19.6751 
 
 Surface and Volume Properties
  Accessible surface: 734.842  Positive charged surface: 463.003  Negative charged surface: 266.619  Volume: 400.5
  Hydrophobic surface: 624.652  Hydrophilic surface: 110.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03042796
PUBCHEM-ZINC03688871