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ANALYTICONDISCOVERY-ZINC05434061

 MMsINC code: MMs00037958
Type: Neutral
Formula: C24H23FN4O5
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3cc(OC)ccc3)C2OC1
InChI:   InChI=1/C24H23FN4O5/c1-31-17-7-3-6-16(11-17)27-24(30)34-20-13-33-21-19(12-32-22(20)21)29-23-26-9-8-18(28-23)14-4-2-5-15(25)10-14/h2-11,19-22H,12-13H2,1H3,(H,27,30)(H,26,28,29)/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.469 g/mol  logS: -6.08269  SlogP: 3.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214336  Sterimol/B1: 2.34666  Sterimol/B2: 2.73012  Sterimol/B3: 4.56121
  Sterimol/B4: 6.04674  Sterimol/L: 24.6911 
 
 Surface and Volume Properties
  Accessible surface: 763.829  Positive charged surface: 522.988  Negative charged surface: 236.256  Volume: 417.25
  Hydrophobic surface: 633.804  Hydrophilic surface: 130.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.