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PUBCHEM-ZINC03740686

 MMsINC code: MMs03066463
Type: Ionized
Formula: C20H23F2N2O2+
SMILES:   Fc1cc(F)cc2c1[nH]c(-c1cc(OC)c(OC)cc1)c2CCCC[NH3+]
InChI:   InChI=1/C20H22F2N2O2/c1-25-17-7-6-12(9-18(17)26-2)19-14(5-3-4-8-23)15-10-13(21)11-16(22)20(15)24-19/h6-7,9-11,24H,3-5,8,23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.412 g/mol  logS: -4.86622  SlogP: 3.69487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210007  Sterimol/B1: 2.48306  Sterimol/B2: 4.72333  Sterimol/B3: 6.82174
  Sterimol/B4: 8.42952  Sterimol/L: 16.2621 
 
 Surface and Volume Properties
  Accessible surface: 639.781  Positive charged surface: 477.692  Negative charged surface: 157.86  Volume: 345.125
  Hydrophobic surface: 522.786  Hydrophilic surface: 116.995
 
 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:


MMs03066462
PUBCHEM-ZINC03740686