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COMGENEX-ZINC05095606

 MMsINC code: MMs01173854
Type: Neutral
Formula: C23H24FN3O2
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CC(OC(C1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H24FN3O2/c1-15-4-10-20(11-5-15)27-22(23(28)26-13-16(2)29-17(3)14-26)12-21(25-27)18-6-8-19(24)9-7-18/h4-12,16-17H,13-14H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.462 g/mol  logS: -5.84183  SlogP: 4.23622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629399  Sterimol/B1: 3.15313  Sterimol/B2: 3.80978  Sterimol/B3: 7.8382
  Sterimol/B4: 7.95612  Sterimol/L: 15.2742 
 
 Surface and Volume Properties
  Accessible surface: 663.199  Positive charged surface: 397.544  Negative charged surface: 265.655  Volume: 377.5
  Hydrophobic surface: 573.454  Hydrophilic surface: 89.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.