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PUBCHEM-ZINC04670915

 MMsINC code: MMs03151134
Type: Ionized
Formula: C25H26FN2O2+
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H25FN2O2/c1-29-25-14-19(8-11-24(25)30-17-18-6-9-21(26)10-7-18)15-27-13-12-20-16-28-23-5-3-2-4-22(20)23/h2-11,14,16,27-28H,12-13,15,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.493 g/mol  logS: -5.3839  SlogP: 4.73347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277674  Sterimol/B1: 2.35791  Sterimol/B2: 2.75774  Sterimol/B3: 4.55509
  Sterimol/B4: 7.9285  Sterimol/L: 23.3001 
 
 Surface and Volume Properties
  Accessible surface: 751.278  Positive charged surface: 491.34  Negative charged surface: 254.801  Volume: 408.25
  Hydrophobic surface: 665.607  Hydrophilic surface: 85.671
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03151133
PUBCHEM-ZINC04670915