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COMGENEX-ZINC06688901

 MMsINC code: MMs01183955
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccc(cc1)C)C(C)C
InChI:   InChI=1/C22H24FN3O/c1-16(2)26(22(27)19-8-10-20(23)11-9-19)15-21-24-12-13-25(21)14-18-6-4-17(3)5-7-18/h4-13,16H,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.71419  SlogP: 4.96252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849569  Sterimol/B1: 2.66887  Sterimol/B2: 4.12778  Sterimol/B3: 4.59686
  Sterimol/B4: 7.10426  Sterimol/L: 17.0567 
 
 Surface and Volume Properties
  Accessible surface: 615.135  Positive charged surface: 385.776  Negative charged surface: 229.359  Volume: 358.375
  Hydrophobic surface: 537.618  Hydrophilic surface: 77.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.