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COMGENEX-ZINC04422843

 MMsINC code: MMs01138751
Type: Neutral
Formula: C24H26FN5O
SMILES:   Fc1cc(NC(=O)N2Cc3c(nc(nc3N(C(C)C)C)-c3ccccc3)CC2)ccc1
InChI:   InChI=1/C24H26FN5O/c1-16(2)29(3)23-20-15-30(24(31)26-19-11-7-10-18(25)14-19)13-12-21(20)27-22(28-23)17-8-5-4-6-9-17/h4-11,14,16H,12-13,15H2,1-3H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.504 g/mol  logS: -6.20348  SlogP: 4.98387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111528  Sterimol/B1: 3.32219  Sterimol/B2: 3.50663  Sterimol/B3: 5.61693
  Sterimol/B4: 8.5559  Sterimol/L: 18.99 
 
 Surface and Volume Properties
  Accessible surface: 693.094  Positive charged surface: 432.412  Negative charged surface: 255.321  Volume: 405.75
  Hydrophobic surface: 611.162  Hydrophilic surface: 81.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.