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COMGENEX-ZINC06723856

 MMsINC code: MMs01194599
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccccc1C)CCOC
InChI:   InChI=1/C22H24FN3O2/c1-17-5-3-4-6-19(17)15-25-12-11-24-21(25)16-26(13-14-28-2)22(27)18-7-9-20(23)10-8-18/h3-12H,13-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -4.20241  SlogP: 4.20052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175616  Sterimol/B1: 4.5142  Sterimol/B2: 5.23446  Sterimol/B3: 5.25279
  Sterimol/B4: 7.25363  Sterimol/L: 16.0504 
 
 Surface and Volume Properties
  Accessible surface: 635.494  Positive charged surface: 419.371  Negative charged surface: 216.123  Volume: 369.75
  Hydrophobic surface: 582.908  Hydrophilic surface: 52.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.