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COMGENEX-ZINC06710747

 MMsINC code: MMs01191063
Type: Neutral
Formula: C22H23F2N3O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H23F2N3O3/c23-15-7-8-17(18(24)12-15)21(29)27-19(14-30-22(27)9-3-1-4-10-22)20(28)26-13-16-6-2-5-11-25-16/h2,5-8,11-12,19H,1,3-4,9-10,13-14H2,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.44 g/mol  logS: -4.66881  SlogP: 3.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892292  Sterimol/B1: 3.19817  Sterimol/B2: 4.40085  Sterimol/B3: 4.64548
  Sterimol/B4: 6.16686  Sterimol/L: 16.6549 
 
 Surface and Volume Properties
  Accessible surface: 608.491  Positive charged surface: 391.922  Negative charged surface: 216.569  Volume: 368.375
  Hydrophobic surface: 553.76  Hydrophilic surface: 54.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.