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COMGENEX-ZINC06723573

 MMsINC code: MMs01194292
Type: Neutral
Formula: C21H21F2N3O2
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccc(F)cc1)CCOC
InChI:   InChI=1/C21H21F2N3O2/c1-28-13-12-26(21(27)17-4-8-19(23)9-5-17)15-20-24-10-11-25(20)14-16-2-6-18(22)7-3-16/h2-11H,12-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.697 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: 0.203872  Sterimol/B1: 2.08747  Sterimol/B2: 5.03357  Sterimol/B3: 5.2308
  Sterimol/B4: 10.0865  Sterimol/L: 15.7757 
 
 Surface and Volume Properties
  Accessible surface: 618.748  Positive charged surface: 400.434  Negative charged surface: 218.314  Volume: 354.75
  Hydrophobic surface: 582.245  Hydrophilic surface: 36.503
 
 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.