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CHEMDIV-ZINC06940132

 MMsINC code: MMs01065903
Type: Neutral
Formula: C23H19FN4O3
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)Nc3cc4OCCOc4cc3)c2-n2cccc2)cc1
InChI:   InChI=1/C23H19FN4O3/c1-15-21(22(29)25-17-6-9-19-20(14-17)31-13-12-30-19)23(27-10-2-3-11-27)28(26-15)18-7-4-16(24)5-8-18/h2-11,14H,12-13H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.428 g/mol  logS: -4.8391  SlogP: 4.13402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499008  Sterimol/B1: 2.38417  Sterimol/B2: 3.19659  Sterimol/B3: 4.16787
  Sterimol/B4: 9.25115  Sterimol/L: 19.7271 
 
 Surface and Volume Properties
  Accessible surface: 663.582  Positive charged surface: 385.528  Negative charged surface: 278.053  Volume: 379.125
  Hydrophobic surface: 574.19  Hydrophilic surface: 89.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.