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PUBCHEM-ZINC03736533

 MMsINC code: MMs03064002
Type: Ionized
Formula: C25H24FN2O2+
SMILES:   Fc1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23FN2O2/c1-29-23-10-7-17(13-21(23)26)24-25-19(11-12-27-24)20-14-18(8-9-22(20)28-25)30-15-16-5-3-2-4-6-16/h2-10,13-14,24,27-28H,11-12,15H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.477 g/mol  logS: -5.65922  SlogP: 4.46537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463401  Sterimol/B1: 2.21468  Sterimol/B2: 3.75071  Sterimol/B3: 3.84524
  Sterimol/B4: 8.36991  Sterimol/L: 21.7904 
 
 Surface and Volume Properties
  Accessible surface: 709.636  Positive charged surface: 472.004  Negative charged surface: 231.81  Volume: 394.5
  Hydrophobic surface: 637.719  Hydrophilic surface: 71.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03064001
PUBCHEM-ZINC03736533