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PUBCHEM-ZINC04450522

 MMsINC code: MMs03121392
Type: Ionized
Formula: C21H22FN2O2+
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C21H21FN2O2/c1-25-21-11-17(12-24-14-18-3-2-10-23-13-18)6-9-20(21)26-15-16-4-7-19(22)8-5-16/h2-11,13,24H,12,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.417 g/mol  logS: -3.77439  SlogP: 3.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854522  Sterimol/B1: 2.23115  Sterimol/B2: 4.00561  Sterimol/B3: 4.96467
  Sterimol/B4: 7.7153  Sterimol/L: 19.6386 
 
 Surface and Volume Properties
  Accessible surface: 662.767  Positive charged surface: 458.759  Negative charged surface: 204.008  Volume: 353.75
  Hydrophobic surface: 605.368  Hydrophilic surface: 57.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03121391
PUBCHEM-ZINC04450522