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COMGENEX-ZINC04906127

 MMsINC code: MMs01166851
Type: Neutral
Formula: C21H27FN2O4
SMILES:   Fc1ccc(cc1)C1CC(=O)N(CC(=O)NCCCC)C(C)=C1C(OCC)=O
InChI:   InChI=1/C21H27FN2O4/c1-4-6-11-23-18(25)13-24-14(3)20(21(27)28-5-2)17(12-19(24)26)15-7-9-16(22)10-8-15/h7-10,17H,4-6,11-13H2,1-3H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.455 g/mol  logS: -4.22726  SlogP: 2.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594891  Sterimol/B1: 3.16712  Sterimol/B2: 4.72018  Sterimol/B3: 5.24635
  Sterimol/B4: 6.37255  Sterimol/L: 18.8772 
 
 Surface and Volume Properties
  Accessible surface: 681.507  Positive charged surface: 458.114  Negative charged surface: 223.393  Volume: 376.125
  Hydrophobic surface: 545.482  Hydrophilic surface: 136.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.