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ANALYTICONDISCOVERY-ZINC05434055

 MMsINC code: MMs00037952
Type: Neutral
Formula: C24H23FN4O5
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3ccc(OC)cc3)C2OC1
InChI:   InChI=1/C24H23FN4O5/c1-31-17-7-5-16(6-8-17)27-24(30)34-20-13-33-21-19(12-32-22(20)21)29-23-26-10-9-18(28-23)14-3-2-4-15(25)11-14/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)=108.304 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: 0.0181438  Sterimol/B1: 3.11314  Sterimol/B2: 3.93284  Sterimol/B3: 4.23868
  Sterimol/B4: 4.79297  Sterimol/L: 26.3779 
 
 Surface and Volume Properties
  Accessible surface: 770.045  Positive charged surface: 524.778  Negative charged surface: 239.302  Volume: 417.625
  Hydrophobic surface: 638.027  Hydrophilic surface: 132.018
 
 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.