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PUBCHEM-ZINC03738935

 MMsINC code: MMs03065562
Type: Ionized
Formula: C25H24FN2O2+
SMILES:   Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cccc(OC)c1OCc1ccccc1
InChI:   InChI=1/C25H23FN2O2/c1-29-22-9-5-8-19(25(22)30-15-16-6-3-2-4-7-16)23-24-18(12-13-27-23)20-14-17(26)10-11-21(20)28-24/h2-11,14,23,27-28H,12-13,15H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2324 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: 0.200772  Sterimol/B1: 3.30357  Sterimol/B2: 4.54137  Sterimol/B3: 4.94562
  Sterimol/B4: 10.0307  Sterimol/L: 16.7838 
 
 Surface and Volume Properties
  Accessible surface: 666.559  Positive charged surface: 446.684  Negative charged surface: 214.683  Volume: 395
  Hydrophobic surface: 613.329  Hydrophilic surface: 53.23
 
 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:


MMs03065561
PUBCHEM-ZINC03738935