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COMGENEX-ZINC06690660

 MMsINC code: MMs01186142
Type: Ionized
Formula: C21H21FN3O4-
SMILES:   Fc1ccccc1CC(=O)NC(C)c1nc2cc(ccc2n1CCOC)C(=O)[O-]
InChI:   InChI=1/C21H22FN3O4/c1-13(23-19(26)12-14-5-3-4-6-16(14)22)20-24-17-11-15(21(27)28)7-8-18(17)25(20)9-10-29-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)(H,27,28)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.414 g/mol  logS: -4.50059  SlogP: 1.96707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22508  Sterimol/B1: 1.98616  Sterimol/B2: 6.61494  Sterimol/B3: 7.55495
  Sterimol/B4: 8.11896  Sterimol/L: 16.5745 
 
 Surface and Volume Properties
  Accessible surface: 679.719  Positive charged surface: 404.312  Negative charged surface: 275.407  Volume: 371.625
  Hydrophobic surface: 514.18  Hydrophilic surface: 165.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01186141
COMGENEX-ZINC06690660