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COMGENEX-ZINC04345395

 MMsINC code: MMs01131168
Type: Neutral
Formula: C21H27FN2O5
SMILES:   Fc1ccc(cc1)C1CC(=O)N(CC(=O)NCCCOC)C(C)=C1C(OCC)=O
InChI:   InChI=1/C21H27FN2O5/c1-4-29-21(27)20-14(2)24(13-18(25)23-10-5-11-28-3)19(26)12-17(20)15-6-8-16(22)9-7-15/h6-9,17H,4-5,10-13H2,1-3H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.454 g/mol  logS: -3.52747  SlogP: 2.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494041  Sterimol/B1: 2.39079  Sterimol/B2: 3.40618  Sterimol/B3: 4.28488
  Sterimol/B4: 9.08368  Sterimol/L: 20.0343 
 
 Surface and Volume Properties
  Accessible surface: 700.552  Positive charged surface: 492.717  Negative charged surface: 207.834  Volume: 383.5
  Hydrophobic surface: 577.908  Hydrophilic surface: 122.644
 
 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.