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COMGENEX-ZINC06774472

 MMsINC code: MMs01206516
Type: Neutral
Formula: C24H21FN4O
SMILES:   Fc1cc(ccc1)C(=O)NCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C24H21FN4O/c1-16-9-11-17(12-10-16)22-28-21-8-3-2-7-20(21)23(29-22)26-13-14-27-24(30)18-5-4-6-19(25)15-18/h2-12,15H,13-14H2,1H3,(H,27,30)(H,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.457 g/mol  logS: -7.63717  SlogP: 4.58622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00454391  Sterimol/B1: 2.03602  Sterimol/B2: 2.37759  Sterimol/B3: 2.5121
  Sterimol/B4: 13.0509  Sterimol/L: 18.0998 
 
 Surface and Volume Properties
  Accessible surface: 707.565  Positive charged surface: 389.423  Negative charged surface: 307.521  Volume: 385.5
  Hydrophobic surface: 623.469  Hydrophilic surface: 84.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.