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COMGENEX-ZINC06722669

 MMsINC code: MMs01193322
Type: Ionized
Formula: C21H21FN3O4-
SMILES:   Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1CCOC)C(=O)[O-]
InChI:   InChI=1/C21H22FN3O4/c1-29-11-10-25-18-7-6-15(21(27)28)12-17(18)24-19(25)8-9-23-20(26)13-14-4-2-3-5-16(14)22/h2-7,12H,8-11,13H2,1H3,(H,23,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.414 g/mol  logS: -4.23485  SlogP: 1.35304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821693  Sterimol/B1: 2.50359  Sterimol/B2: 3.58256  Sterimol/B3: 4.71577
  Sterimol/B4: 9.34121  Sterimol/L: 18.7898 
 
 Surface and Volume Properties
  Accessible surface: 669.069  Positive charged surface: 415.631  Negative charged surface: 253.438  Volume: 371.25
  Hydrophobic surface: 521.573  Hydrophilic surface: 147.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01193321
COMGENEX-ZINC06722669