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PUBCHEM-ZINC06407543

 MMsINC code: MMs03711124
Type: Ionized
Formula: C20H26FN2O2+
SMILES:   Fc1ccc(NC2CC[NH+](CC2)Cc2cccc(OC)c2OC)cc1
InChI:   InChI=1/C20H25FN2O2/c1-24-19-5-3-4-15(20(19)25-2)14-23-12-10-18(11-13-23)22-17-8-6-16(21)7-9-17/h3-9,18,22H,10-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.438 g/mol  logS: -3.77086  SlogP: 2.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129985  Sterimol/B1: 2.54236  Sterimol/B2: 2.82869  Sterimol/B3: 5.58694
  Sterimol/B4: 7.1963  Sterimol/L: 17.659 
 
 Surface and Volume Properties
  Accessible surface: 624.365  Positive charged surface: 462.879  Negative charged surface: 161.486  Volume: 349
  Hydrophobic surface: 594.295  Hydrophilic surface: 30.07
 
 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:


MMs03711123
PUBCHEM-ZINC06407543