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PUBCHEM-ZINC06382719

 MMsINC code: MMs03698062
Type: Neutral
Formula: C24H26FN3O3
SMILES:   Fc1ccccc1C(CC(=O)N1CCC2(OCCO2)CC1)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C24H26FN3O3/c1-17-5-4-8-22-26-16-21(28(17)22)19(18-6-2-3-7-20(18)25)15-23(29)27-11-9-24(10-12-27)30-13-14-31-24/h2-8,16,19H,9-15H2,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.488 g/mol  logS: -4.03823  SlogP: 3.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116243  Sterimol/B1: 2.27604  Sterimol/B2: 4.6728  Sterimol/B3: 6.30757
  Sterimol/B4: 6.71595  Sterimol/L: 18.3094 
 
 Surface and Volume Properties
  Accessible surface: 662.071  Positive charged surface: 448.874  Negative charged surface: 213.196  Volume: 397
  Hydrophobic surface: 611.397  Hydrophilic surface: 50.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.