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COMGENEX-ZINC06690559

 MMsINC code: MMs01185989
Type: Neutral
Formula: C21H21F2N3O2
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)c1cc(F)ccc1)CCOC
InChI:   InChI=1/C21H21F2N3O2/c1-28-12-11-26(21(27)16-6-4-7-18(22)13-16)15-20-24-9-10-25(20)14-17-5-2-3-8-19(17)23/h2-10,13H,11-12,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.414 g/mol  logS: -4.02347  SlogP: 4.0312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119716  Sterimol/B1: 1.969  Sterimol/B2: 3.2342  Sterimol/B3: 5.33364
  Sterimol/B4: 7.72748  Sterimol/L: 16.7813 
 
 Surface and Volume Properties
  Accessible surface: 587.543  Positive charged surface: 369.626  Negative charged surface: 217.917  Volume: 354.5
  Hydrophobic surface: 532.391  Hydrophilic surface: 55.152
 
 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.