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COMGENEX-ZINC06690459

 MMsINC code: MMs01185854
Type: Neutral
Formula: C22H18FN3O4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.401 g/mol  logS: -5.28976  SlogP: 3.75377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649859  Sterimol/B1: 2.96237  Sterimol/B2: 3.45265  Sterimol/B3: 5.02643
  Sterimol/B4: 7.47243  Sterimol/L: 20.149 
 
 Surface and Volume Properties
  Accessible surface: 655.376  Positive charged surface: 355.746  Negative charged surface: 299.631  Volume: 368.625
  Hydrophobic surface: 488.873  Hydrophilic surface: 166.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01185855
COMGENEX-ZINC06690459