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COMGENEX-ZINC04906132

 MMsINC code: MMs01166852
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.039 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: 0.0568295  Sterimol/B1: 3.27187  Sterimol/B2: 4.65274  Sterimol/B3: 5.20242
  Sterimol/B4: 6.39716  Sterimol/L: 18.9605 
 
 Surface and Volume Properties
  Accessible surface: 678.644  Positive charged surface: 454.703  Negative charged surface: 223.941  Volume: 373.25
  Hydrophobic surface: 543.782  Hydrophilic surface: 134.862
 
 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.