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PUBCHEM-ZINC03745475

 MMsINC code: MMs03068022
Type: Neutral
Formula: C20H22F2N2O2
SMILES:   Fc1cc(F)ccc1C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H22F2N2O2/c1-23(2)15-8-5-13(6-9-15)19(16-10-7-14(21)12-17(16)22)24-11-3-4-18(24)20(25)26/h5-10,12,18-19H,3-4,11H2,1-2H3,(H,25,26)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.404 g/mol  logS: -4.08982  SlogP: 3.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165916  Sterimol/B1: 3.26657  Sterimol/B2: 4.67198  Sterimol/B3: 5.92092
  Sterimol/B4: 6.4588  Sterimol/L: 13.9041 
 
 Surface and Volume Properties
  Accessible surface: 579.897  Positive charged surface: 406.15  Negative charged surface: 173.747  Volume: 333.5
  Hydrophobic surface: 516.961  Hydrophilic surface: 62.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03068023
PUBCHEM-ZINC03745475