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COMGENEX-ZINC06801356

 MMsINC code: MMs01210696
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7936 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: 0.164702  Sterimol/B1: 2.82971  Sterimol/B2: 6.14306  Sterimol/B3: 6.37098
  Sterimol/B4: 6.48952  Sterimol/L: 16.5264 
 
 Surface and Volume Properties
  Accessible surface: 677.285  Positive charged surface: 433.705  Negative charged surface: 243.58  Volume: 399.625
  Hydrophobic surface: 599.917  Hydrophilic surface: 77.368
 
 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.