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ANALYTICONDISCOVERY-ZINC05440152

 MMsINC code: MMs00038371
Type: Neutral
Formula: C23H21FN4O3
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccccc3)C2OC1
InChI:   InChI=1/C23H21FN4O3/c24-16-8-4-7-15(11-16)17-9-10-25-23(27-17)28-19-13-31-20-18(12-30-21(19)20)26-22(29)14-5-2-1-3-6-14/h1-11,18-21H,12-13H2,(H,26,29)(H,25,27,28)/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.444 g/mol  logS: -5.89953  SlogP: 2.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185917  Sterimol/B1: 3.25279  Sterimol/B2: 3.46348  Sterimol/B3: 3.85288
  Sterimol/B4: 7.3912  Sterimol/L: 22.7653 
 
 Surface and Volume Properties
  Accessible surface: 706.352  Positive charged surface: 435.418  Negative charged surface: 265.383  Volume: 383.625
  Hydrophobic surface: 599.19  Hydrophilic surface: 107.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.