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COMGENEX-ZINC06690694

 MMsINC code: MMs01186182
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)CCOC
InChI:   InChI=1/C22H24FN3O2/c1-17-6-8-19(9-7-17)22(27)26(12-13-28-2)16-21-24-10-11-25(21)15-18-4-3-5-20(23)14-18/h3-11,14H,12-13,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.071 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: 0.0750889  Sterimol/B1: 2.79949  Sterimol/B2: 5.11223  Sterimol/B3: 6.09767
  Sterimol/B4: 6.1866  Sterimol/L: 17.7666 
 
 Surface and Volume Properties
  Accessible surface: 644.427  Positive charged surface: 422.225  Negative charged surface: 222.201  Volume: 373.75
  Hydrophobic surface: 582.032  Hydrophilic surface: 62.395
 
 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.