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PUBCHEM-ZINC06145901

 MMsINC code: MMs03563105
Type: Ionized
Formula: C20H26FN2O2+
SMILES:   Fc1cc(NC2CC[NH+](CC2)Cc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C20H25FN2O2/c1-24-19-7-6-15(12-20(19)25-2)14-23-10-8-17(9-11-23)22-18-5-3-4-16(21)13-18/h3-7,12-13,17,22H,8-11,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.824 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: 0.110705  Sterimol/B1: 2.30178  Sterimol/B2: 4.64922  Sterimol/B3: 5.64306
  Sterimol/B4: 6.46536  Sterimol/L: 18.0069 
 
 Surface and Volume Properties
  Accessible surface: 638.877  Positive charged surface: 477.068  Negative charged surface: 161.809  Volume: 348.75
  Hydrophobic surface: 592.213  Hydrophilic surface: 46.664
 
 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:


MMs03563104
PUBCHEM-ZINC06145901