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COMGENEX-ZINC06801357

 MMsINC code: MMs01210697
Type: Neutral
Formula: C23H28F2N2O3
SMILES:   Fc1cc(F)ccc1Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(C)c(C)c1C
InChI:   InChI=1/C23H28F2N2O3/c1-5-30-23(29)18-7-6-10-26(12-18)22(28)21-15(3)14(2)16(4)27(21)13-17-8-9-19(24)11-20(17)25/h8-9,11,18H,5-7,10,12-13H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.484 g/mol  logS: -3.9516  SlogP: 4.42156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134441  Sterimol/B1: 3.05876  Sterimol/B2: 5.16892  Sterimol/B3: 5.66585
  Sterimol/B4: 7.29235  Sterimol/L: 16.6666 
 
 Surface and Volume Properties
  Accessible surface: 676.993  Positive charged surface: 432.99  Negative charged surface: 244.003  Volume: 396.375
  Hydrophobic surface: 597.444  Hydrophilic surface: 79.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.