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COMGENEX-ZINC06690039

 MMsINC code: MMs01185273
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccccc1C)CC(C)C
InChI:   InChI=1/C23H26FN3O/c1-17(2)14-27(23(28)19-8-10-21(24)11-9-19)16-22-25-12-13-26(22)15-20-7-5-4-6-18(20)3/h4-13,17H,14-16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -4.79052  SlogP: 5.21012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178738  Sterimol/B1: 4.32437  Sterimol/B2: 5.01942  Sterimol/B3: 6.23782
  Sterimol/B4: 6.75723  Sterimol/L: 16.0019 
 
 Surface and Volume Properties
  Accessible surface: 633.311  Positive charged surface: 380.683  Negative charged surface: 252.629  Volume: 381
  Hydrophobic surface: 550.226  Hydrophilic surface: 83.085
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.