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COMGENEX-ZINC04420201

 MMsINC code: MMs01137907
Type: Neutral
Formula: C24H25F2N3O
SMILES:   Fc1cc(F)ccc1-n1c(cc(C(=O)NCCN2CCCC2)c1C)-c1ccccc1
InChI:   InChI=1/C24H25F2N3O/c1-17-20(24(30)27-11-14-28-12-5-6-13-28)16-23(18-7-3-2-4-8-18)29(17)22-10-9-19(25)15-21(22)26/h2-4,7-10,15-16H,5-6,11-14H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.48 g/mol  logS: -5.4409  SlogP: 4.55652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341936  Sterimol/B1: 1.969  Sterimol/B2: 3.7302  Sterimol/B3: 3.86583
  Sterimol/B4: 9.63297  Sterimol/L: 19.4484 
 
 Surface and Volume Properties
  Accessible surface: 695.899  Positive charged surface: 431.493  Negative charged surface: 264.407  Volume: 391.25
  Hydrophobic surface: 648.822  Hydrophilic surface: 47.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01137908
COMGENEX-ZINC04420201