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COMGENEX-ZINC06690459

 MMsINC code: MMs01185855
Type: Ionized
Formula: C22H17FN3O4-
SMILES:   Fc1ccccc1C(=O)NCCc1nc2cc(ccc2n1Cc1occc1)C(=O)[O-]
InChI:   InChI=1/C22H18FN3O4/c23-17-6-2-1-5-16(17)21(27)24-10-9-20-25-18-12-14(22(28)29)7-8-19(18)26(20)13-15-4-3-11-30-15/h1-8,11-12H,9-10,13H2,(H,24,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.393 g/mol  logS: -5.55021  SlogP: 2.41907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452914  Sterimol/B1: 3.27544  Sterimol/B2: 3.30965  Sterimol/B3: 3.86379
  Sterimol/B4: 8.03954  Sterimol/L: 19.6056 
 
 Surface and Volume Properties
  Accessible surface: 640.471  Positive charged surface: 334.26  Negative charged surface: 306.211  Volume: 367
  Hydrophobic surface: 487.966  Hydrophilic surface: 152.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01185854
COMGENEX-ZINC06690459