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IFLAB-ZINC01927089

 MMsINC code: MMs01988227
Type: Neutral
Formula: C25H23ClFN3O4
SMILES:   Clc1cccc(F)c1Cn1c2c(nc1CNC(=O)c1cc(OC)c(OC)c(OC)c1)cccc2
InChI:   InChI=1/C25H23ClFN3O4/c1-32-21-11-15(12-22(33-2)24(21)34-3)25(31)28-13-23-29-19-9-4-5-10-20(19)30(23)14-16-17(26)7-6-8-18(16)27/h4-12H,13-14H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.927 g/mol  logS: -6.39275  SlogP: 5.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696999  Sterimol/B1: 3.50052  Sterimol/B2: 3.84229  Sterimol/B3: 4.36276
  Sterimol/B4: 8.86289  Sterimol/L: 17.4913 
 
 Surface and Volume Properties
  Accessible surface: 738.294  Positive charged surface: 491.712  Negative charged surface: 246.581  Volume: 433.5
  Hydrophobic surface: 645.467  Hydrophilic surface: 92.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.