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COMGENEX-ZINC06711172

 MMsINC code: MMs01191284
Type: Ionized
Formula: C20H19FN3O4-
SMILES:   Fc1cc(ccc1)C(=O)NC(C)c1nc2cc(ccc2n1CCOC)C(=O)[O-]
InChI:   InChI=1/C20H20FN3O4/c1-12(22-19(25)13-4-3-5-15(21)10-13)18-23-16-11-14(20(26)27)6-7-17(16)24(18)8-9-28-2/h3-7,10-12H,8-9H2,1-2H3,(H,22,25)(H,26,27)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.387 g/mol  logS: -4.43912  SlogP: 2.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155594  Sterimol/B1: 1.97427  Sterimol/B2: 6.25268  Sterimol/B3: 7.02175
  Sterimol/B4: 8.18874  Sterimol/L: 16.2286 
 
 Surface and Volume Properties
  Accessible surface: 655.333  Positive charged surface: 367.887  Negative charged surface: 287.446  Volume: 353.125
  Hydrophobic surface: 488.134  Hydrophilic surface: 167.199
 
 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:


MMs01191283
COMGENEX-ZINC06711172