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COMGENEX-ZINC06833581

 MMsINC code: MMs01212886
Type: Neutral
Formula: C24H27FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C24H27FN2O3/c1-17-8-7-13-24(14-17)27(23(29)19-11-5-6-12-20(19)25)21(16-30-24)22(28)26-15-18-9-3-2-4-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3,(H,26,28)/t17-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=374.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.99427  SlogP: 4.1559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734141  Sterimol/B1: 2.33039  Sterimol/B2: 2.49446  Sterimol/B3: 5.87241
  Sterimol/B4: 8.51132  Sterimol/L: 17.7895 
 
 Surface and Volume Properties
  Accessible surface: 649.771  Positive charged surface: 411.095  Negative charged surface: 238.675  Volume: 385.625
  Hydrophobic surface: 569.51  Hydrophilic surface: 80.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.