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IFLAB-ZINC02716495

 MMsINC code: MMs02000957
Type: Neutral
Formula: C24H27FN2O3
SMILES:   Fc1ccccc1CN1CCc2c(cccc2OCC(=O)NC2CCCCC2)C1=O
InChI:   InChI=1/C24H27FN2O3/c25-21-11-5-4-7-17(21)15-27-14-13-19-20(24(27)29)10-6-12-22(19)30-16-23(28)26-18-8-2-1-3-9-18/h4-7,10-12,18H,1-3,8-9,13-16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.36586  SlogP: 4.11827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372179  Sterimol/B1: 2.53893  Sterimol/B2: 3.02428  Sterimol/B3: 4.62515
  Sterimol/B4: 8.76288  Sterimol/L: 20.4175 
 
 Surface and Volume Properties
  Accessible surface: 703.13  Positive charged surface: 481.642  Negative charged surface: 221.488  Volume: 396.625
  Hydrophobic surface: 629.745  Hydrophilic surface: 73.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.