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COMGENEX-ZINC06690230

 MMsINC code: MMs01185510
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)C(C)C
InChI:   InChI=1/C23H26FN3O/c1-16(2)27(23(28)19-6-5-7-21(24)13-19)15-22-25-10-11-26(22)14-20-12-17(3)8-9-18(20)4/h5-13,16H,14-15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=301.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -5.18811  SlogP: 5.27094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146653  Sterimol/B1: 2.30382  Sterimol/B2: 3.28603  Sterimol/B3: 5.89635
  Sterimol/B4: 9.57429  Sterimol/L: 16.2217 
 
 Surface and Volume Properties
  Accessible surface: 628.212  Positive charged surface: 380.533  Negative charged surface: 247.679  Volume: 377
  Hydrophobic surface: 544.301  Hydrophilic surface: 83.911
 
 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.