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ANALYTICONDISCOVERY-ZINC08296007

 MMsINC code: MMs00039292
Type: Neutral
Formula: C24H27FN2O4
SMILES:   Fc1ccc(cc1)C(=O)N1CC(CC)C(CC1)CC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C24H27FN2O4/c1-2-17-14-27(24(29)18-4-6-20(25)7-5-18)10-9-19(17)12-23(28)26-13-16-3-8-21-22(11-16)31-15-30-21/h3-8,11,17,19H,2,9-10,12-15H2,1H3,(H,26,28)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.488 g/mol  logS: -4.84319  SlogP: 4.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799807  Sterimol/B1: 2.44196  Sterimol/B2: 2.56048  Sterimol/B3: 5.7702
  Sterimol/B4: 9.42657  Sterimol/L: 18.9237 
 
 Surface and Volume Properties
  Accessible surface: 703.881  Positive charged surface: 460.818  Negative charged surface: 243.062  Volume: 402.625
  Hydrophobic surface: 558.369  Hydrophilic surface: 145.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.