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COMGENEX-ZINC06689467

 MMsINC code: MMs01184593
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1ccccc1C)C1CC1
InChI:   InChI=1/C22H22FN3O/c1-16-5-2-3-6-18(16)14-25-12-11-24-21(25)15-26(20-9-10-20)22(27)17-7-4-8-19(23)13-17/h2-8,11-13,20H,9-10,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=362.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -4.61215  SlogP: 4.71652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103736  Sterimol/B1: 2.27042  Sterimol/B2: 4.25542  Sterimol/B3: 4.80168
  Sterimol/B4: 8.06625  Sterimol/L: 14.1071 
 
 Surface and Volume Properties
  Accessible surface: 573.225  Positive charged surface: 349.199  Negative charged surface: 224.026  Volume: 349
  Hydrophobic surface: 497.636  Hydrophilic surface: 75.589
 
 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.