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IBS-ZINC02404599

 MMsINC code: MMs01853039
Type: Neutral
Formula: C23H21FN4O3
SMILES:   Fc1ccc(cc1)Cn1c2nc3c(nc2c(C(OCC2OCCC2)=O)c1N)cccc3
InChI:   InChI=1/C23H21FN4O3/c24-15-9-7-14(8-10-15)12-28-21(25)19(23(29)31-13-16-4-3-11-30-16)20-22(28)27-18-6-2-1-5-17(18)26-20/h1-2,5-10,16H,3-4,11-13,25H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.444 g/mol  logS: -5.71818  SlogP: 3.9563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553568  Sterimol/B1: 2.47527  Sterimol/B2: 3.16503  Sterimol/B3: 4.38016
  Sterimol/B4: 11.4115  Sterimol/L: 17.8571 
 
 Surface and Volume Properties
  Accessible surface: 696.096  Positive charged surface: 429.708  Negative charged surface: 266.387  Volume: 383.375
  Hydrophobic surface: 567.814  Hydrophilic surface: 128.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.