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PUBCHEM-ZINC03718425

 MMsINC code: MMs03055963
Type: Ionized
Formula: C25H28F2N2O+2
SMILES:   Fc1cc(F)ccc1C([NH+]1CCC[NH2+]CC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C25H26F2N2O/c26-21-10-11-23(24(27)17-21)25(29-14-5-12-28-13-15-29)20-8-4-9-22(16-20)30-18-19-6-2-1-3-7-19/h1-4,6-11,16-17,25,28H,5,12-15,18H2/p+2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.508 g/mol  logS: -5.50124  SlogP: 2.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113674  Sterimol/B1: 2.21191  Sterimol/B2: 5.11542  Sterimol/B3: 6.86988
  Sterimol/B4: 7.56695  Sterimol/L: 16.9715 
 
 Surface and Volume Properties
  Accessible surface: 706.404  Positive charged surface: 462.003  Negative charged surface: 244.401  Volume: 412.875
  Hydrophobic surface: 638.331  Hydrophilic surface: 68.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03055962
PUBCHEM-ZINC03718425