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COMGENEX-ZINC06696680

 MMsINC code: MMs01188483
Type: Ionized
Formula: C21H22N3O4-
SMILES:   O(C)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-]
InChI:   InChI=1/C21H23N3O4/c1-13(2)12-24-18-8-7-15(21(26)27)10-17(18)23-19(24)11-22-20(25)14-5-4-6-16(9-14)28-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.424 g/mol  logS: -4.45542  SlogP: 2.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739266  Sterimol/B1: 3.39638  Sterimol/B2: 3.51527  Sterimol/B3: 4.77037
  Sterimol/B4: 9.38199  Sterimol/L: 18.6155 
 
 Surface and Volume Properties
  Accessible surface: 648.933  Positive charged surface: 399.346  Negative charged surface: 249.587  Volume: 366.75
  Hydrophobic surface: 454.916  Hydrophilic surface: 194.017
 
 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:


MMs01188482
COMGENEX-ZINC06696680